4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C32H24FN9O7S2 — CID 163976367

IUPAC4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2cncc(F)c2)cc1
InChIInChI=1S/C17H14N4O4S.C15H10FN5O3S/c1-25-14-8-4-11(5-9-14)15(22)10-26-17-18-19-20-21(17)13-6-2-12(3-7-13)16(23)24;16-11-5-10(6-17-7-11)13(22)8-25-15-18-19-20-21(15)12-3-1-9(2-4-12)14(23)24/h2-9H,10H2,1H3,(H,23,24);1-7H,8H2,(H,23,24)
InChIKeySUMOOMCZFDIZOW-UHFFFAOYSA-N
MW729.73 g/mol
LogP4.21
Rot. Bonds13

About 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 163976367) has the molecular formula C32H24FN9O7S2 and a molecular weight of 729.73 g/mol. Its IUPAC name is 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID163976367
Molecular FormulaC32H24FN9O7S2
Molecular Weight729.73 g/mol
Exact Mass729.12
IUPAC Name4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2cncc(F)c2)cc1
InChIInChI=1S/C17H14N4O4S.C15H10FN5O3S/c1-25-14-8-4-11(5-9-14)15(22)10-26-17-18-19-20-21(17)13-6-2-12(3-7-13)16(23)24;16-11-5-10(6-17-7-11)13(22)8-25-15-18-19-20-21(15)12-3-1-9(2-4-12)14(23)24/h2-9H,10H2,1H3,(H,23,24);1-7H,8H2,(H,23,24)
InChIKeySUMOOMCZFDIZOW-UHFFFAOYSA-N
XLogP4.21
TPSA218.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.73
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid with MolForge

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Related Compounds

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 7661551
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036
methyl 4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoate
CID 1175830
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 5006520
2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 175768430
1-(4-fluorophenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7561394
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 43811910
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980909
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 163976367) is 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is COc1ccc(C(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)cc1.O=C(O)c1ccc(-n2nnnc2SCC(=O)c2cncc(F)c2)cc1.
What is the InChIKey of 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is SUMOOMCZFDIZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S.C15H10FN5O3S/c1-25-14-8-4-11(5-9-14)15(22)10-26-17-18-19-20-21(17)13-6-2-12(3-7-13)16(23)24;16-11-5-10(6-17-7-11)13(22)8-25-15-18-19-20-21(15)12-3-1-9(2-4-12)14(23)24/h2-9H,10H2,1H3,(H,23,24);1-7H,8H2,(H,23,24).
What are the key properties of 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 729.73 g/mol, XLogP of 4.21, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 163976367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).