2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid

C19H15N5O4S — CID 175768421

IUPAC2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESNC(=O)c1ccc(C(=O)C2(Sc3nnnn3-c3ccccc3C(=O)O)CC2)cc1
InChIInChI=1S/C19H15N5O4S/c20-16(26)12-7-5-11(6-8-12)15(25)19(9-10-19)29-18-21-22-23-24(18)14-4-2-1-3-13(14)17(27)28/h1-8H,9-10H2,(H2,20,26)(H,27,28)
InChIKeyDESAOXJHKOYDND-UHFFFAOYSA-N
MW409.43 g/mol
LogP1.97
Rot. Bonds7

About 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid

2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 175768421) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID175768421
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESNC(=O)c1ccc(C(=O)C2(Sc3nnnn3-c3ccccc3C(=O)O)CC2)cc1
InChIInChI=1S/C19H15N5O4S/c20-16(26)12-7-5-11(6-8-12)15(25)19(9-10-19)29-18-21-22-23-24(18)14-4-2-1-3-13(14)17(27)28/h1-8H,9-10H2,(H2,20,26)(H,27,28)
InChIKeyDESAOXJHKOYDND-UHFFFAOYSA-N
XLogP1.97
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 175768430
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581
2-[5-(methylamino)tetrazol-1-yl]benzoic acid
CID 21397871
2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
CID 82366567
(2R)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 25363493
4-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 16536135
(2R)-1-(4-methoxyphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7646996
2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 175768499
(2R)-1-(4-chlorophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8521893
1-[2-(5-aminotetrazol-1-yl)phenyl]-3-phenylpropan-1-one
CID 163605532
2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid
CID 82370818
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
CID 91482635

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid (CID 175768421) is 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid is NC(=O)c1ccc(C(=O)C2(Sc3nnnn3-c3ccccc3C(=O)O)CC2)cc1.
What is the InChIKey of 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is DESAOXJHKOYDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4S/c20-16(26)12-7-5-11(6-8-12)15(25)19(9-10-19)29-18-21-22-23-24(18)14-4-2-1-3-13(14)17(27)28/h1-8H,9-10H2,(H2,20,26)(H,27,28).
What are the key properties of 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid?
2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 409.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-carbamoylbenzoyl)cyclopropyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 175768421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).