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

C72H59FN20O12S6 — CID 163542925

IUPAC4-[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
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1nc(-c2ccc(F)cc2)cs1.O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1nc(-c2ccccc2)cs1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H14FN5O3S2.C20H15N5O3S2.C18H15N5O3S.C14H15N5O3S/c21-14-5-1-12(2-6-14)17-11-30-18(22-17)9-16(27)10-31-20-23-24-25-26(20)15-7-3-13(4-8-15)19(28)29;26-16(10-18-21-17(12-29-18)13-4-2-1-3-5-13)11-30-20-22-23-24-25(20)15-8-6-14(7-9-15)19(27)28;24-16(22-10-9-12-3-1-2-4-15(12)22)11-27-18-19-20-21-23(18)14-7-5-13(6-8-14)17(25)26;20-12(18-7-1-2-8-18)9-23-14-15-16-17-19(14)11-5-3-10(4-6-11)13(21)22/h1-8,11H,9-10H2,(H,28,29);1-9,12H,10-11H2,(H,27,28);1-8H,9-11H2,(H,25,26);3-6H,1-2,7-9H2,(H,21,22)
InChIKeyFCQGOHJBUQGCAJ-UHFFFAOYSA-N
MW1607.79 g/mol
LogP10.03
Rot. Bonds26

About 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

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 (PubChem CID 163542925) has the molecular formula C72H59FN20O12S6 and a molecular weight of 1607.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID163542925
Molecular FormulaC72H59FN20O12S6
Molecular Weight1607.79 g/mol
Exact Mass1606.29
IUPAC Name4-[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
SMILESO=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1nc(-c2ccc(F)cc2)cs1.O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1nc(-c2ccccc2)cs1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C20H14FN5O3S2.C20H15N5O3S2.C18H15N5O3S.C14H15N5O3S/c21-14-5-1-12(2-6-14)17-11-30-18(22-17)9-16(27)10-31-20-23-24-25-26(20)15-7-3-13(4-8-15)19(28)29;26-16(10-18-21-17(12-29-18)13-4-2-1-3-5-13)11-30-20-22-23-24-25(20)15-8-6-14(7-9-15)19(27)28;24-16(22-10-9-12-3-1-2-4-15(12)22)11-27-18-19-20-21-23(18)14-7-5-13(6-8-14)17(25)26;20-12(18-7-1-2-8-18)9-23-14-15-16-17-19(14)11-5-3-10(4-6-11)13(21)22/h1-8,11H,9-10H2,(H,28,29);1-9,12H,10-11H2,(H,27,28);1-8H,9-11H2,(H,25,26);3-6H,1-2,7-9H2,(H,21,22)
InChIKeyFCQGOHJBUQGCAJ-UHFFFAOYSA-N
XLogP10.03
TPSA424.14 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.79
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze 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 with MolForge

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Related Compounds

4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
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
4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708609
1-(2,3-dihydroindol-1-yl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 23917352
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163516920
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7474216
1-(2,3-dihydroindol-1-yl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7118926
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 52558632
1-(2,3-dihydroindol-1-yl)-2-[[7-(4-fluorophenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
CID 18569901
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4144070
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1nc(-c2ccc(F)cc2)cs1.O=C(CSc1nnnn1-c1ccc(C(=O)O)cc1)Cc1nc(-c2ccccc2)cs1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is FCQGOHJBUQGCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O3S2.C20H15N5O3S2.C18H15N5O3S.C14H15N5O3S/c21-14-5-1-12(2-6-14)17-11-30-18(22-17)9-16(27)10-31-20-23-24-25-26(20)15-7-3-13(4-8-15)19(28)29;26-16(10-18-21-17(12-29-18)13-4-2-1-3-5-13)11-30-20-22-23-24-25(20)15-8-6-14(7-9-15)19(27)28;24-16(22-10-9-12-3-1-2-4-15(12)22)11-27-18-19-20-21-23(18)14-7-5-13(6-8-14)17(25)26;20-12(18-7-1-2-8-18)9-23-14-15-16-17-19(14)11-5-3-10(4-6-11)13(21)22/h1-8,11H,9-10H2,(H,28,29);1-9,12H,10-11H2,(H,27,28);1-8H,9-11H2,(H,25,26);3-6H,1-2,7-9H2,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 1607.79 g/mol, XLogP of 10.03, 26 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163542925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).