2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C91H79FN22O18S5 — CID 163932211

IUPAC2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCN(C(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1)c1ccccc1.COc1ccc(CCC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1.O=C(CCc1ccc(F)cc1)CSc1nnnn1-c1ccc(C(=O)O)cc1.O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1ccccc1C(=O)O.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C19H17N5O3S.C19H18N4O4S.C18H15FN4O3S.C18H14N4O5S.C17H15N5O3S/c25-17(23-11-3-5-13-4-1-2-6-16(13)23)12-28-19-20-21-22-24(19)15-9-7-14(8-10-15)18(26)27;1-27-17-10-3-13(4-11-17)2-9-16(24)12-28-19-20-21-22-23(19)15-7-5-14(6-8-15)18(25)26;19-14-6-1-12(2-7-14)3-10-16(24)11-27-18-20-21-22-23(18)15-8-4-13(5-9-15)17(25)26;23-14(9-12-3-1-2-4-15(12)17(26)27)10-28-18-19-20-21-22(18)13-7-5-11(6-8-13)16(24)25;1-21(13-5-3-2-4-6-13)15(23)11-26-17-18-19-20-22(17)14-9-7-12(8-10-14)16(24)25/h1-2,4,6-10H,3,5,11-12H2,(H,26,27);3-8,10-11H,2,9,12H2,1H3,(H,25,26);1-2,4-9H,3,10-11H2,(H,25,26);1-8H,9-10H2,(H,24,25)(H,26,27);2-10H,11H2,1H3,(H,24,25)
InChIKeyRJQJDGYEZXOYPB-UHFFFAOYSA-N
MW1948.10 g/mol
LogP11.97
Rot. Bonds36

About 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 163932211) has the molecular formula C91H79FN22O18S5 and a molecular weight of 1948.10 g/mol. Its IUPAC name is 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID163932211
Molecular FormulaC91H79FN22O18S5
Molecular Weight1948.10 g/mol
Exact Mass1946.45
IUPAC Name2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCN(C(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1)c1ccccc1.COc1ccc(CCC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1.O=C(CCc1ccc(F)cc1)CSc1nnnn1-c1ccc(C(=O)O)cc1.O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1ccccc1C(=O)O.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C19H17N5O3S.C19H18N4O4S.C18H15FN4O3S.C18H14N4O5S.C17H15N5O3S/c25-17(23-11-3-5-13-4-1-2-6-16(13)23)12-28-19-20-21-22-24(19)15-9-7-14(8-10-15)18(26)27;1-27-17-10-3-13(4-11-17)2-9-16(24)12-28-19-20-21-22-23(19)15-7-5-14(6-8-15)18(25)26;19-14-6-1-12(2-7-14)3-10-16(24)11-27-18-20-21-22-23(18)15-8-4-13(5-9-15)17(25)26;23-14(9-12-3-1-2-4-15(12)17(26)27)10-28-18-19-20-21-22(18)13-7-5-11(6-8-13)16(24)25;1-21(13-5-3-2-4-6-13)15(23)11-26-17-18-19-20-22(17)14-9-7-12(8-10-14)16(24)25/h1-2,4,6-10H,3,5,11-12H2,(H,26,27);3-8,10-11H,2,9,12H2,1H3,(H,25,26);1-2,4-9H,3,10-11H2,(H,25,26);1-8H,9-10H2,(H,24,25)(H,26,27);2-10H,11H2,1H3,(H,24,25)
InChIKeyRJQJDGYEZXOYPB-UHFFFAOYSA-N
XLogP11.97
TPSA542.86 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds36
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001948.10
LogP ≤ 511.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Analyze 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid with MolForge

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Related Compounds

4-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163542925
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 16536113
N-[(2-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 8682452
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074
2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 175768430
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 27138971
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40891279
2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
CID 1308859
N-[[4-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4275424
1-(2,3-dihydroindol-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 23917352
N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42069056

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 163932211) is 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is CN(C(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1)c1ccccc1.COc1ccc(CCC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1.O=C(CCc1ccc(F)cc1)CSc1nnnn1-c1ccc(C(=O)O)cc1.O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1ccccc1C(=O)O.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is RJQJDGYEZXOYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S.C19H18N4O4S.C18H15FN4O3S.C18H14N4O5S.C17H15N5O3S/c25-17(23-11-3-5-13-4-1-2-6-16(13)23)12-28-19-20-21-22-24(19)15-9-7-14(8-10-15)18(26)27;1-27-17-10-3-13(4-11-17)2-9-16(24)12-28-19-20-21-22-23(19)15-7-5-14(6-8-15)18(25)26;19-14-6-1-12(2-7-14)3-10-16(24)11-27-18-20-21-22-23(18)15-8-4-13(5-9-15)17(25)26;23-14(9-12-3-1-2-4-15(12)17(26)27)10-28-18-19-20-21-22(18)13-7-5-11(6-8-13)16(24)25;1-21(13-5-3-2-4-6-13)15(23)11-26-17-18-19-20-22(17)14-9-7-12(8-10-14)16(24)25/h1-2,4,6-10H,3,5,11-12H2,(H,26,27);3-8,10-11H,2,9,12H2,1H3,(H,25,26);1-2,4-9H,3,10-11H2,(H,25,26);1-8H,9-10H2,(H,24,25)(H,26,27);2-10H,11H2,1H3,(H,24,25).
What are the key properties of 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 1948.10 g/mol, XLogP of 11.97, 36 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-carboxyphenyl)tetrazol-5-yl]sulfanyl-2-oxopropyl]benzoic acid;4-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-fluorophenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[4-(4-methoxyphenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(N-methylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 163932211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).