(6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H13N7O4S3 — CID 54388356

IUPAC(6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=S)C3(NC=O)C#C3)[C@@H]2SC1
InChIInChI=1S/C15H13N7O4S3/c1-21-14(18-19-20-21)29-5-7-4-28-11-8(10(24)22(11)9(7)12(25)26)17-13(27)15(2-3-15)16-6-23/h6,8,11H,4-5H2,1H3,(H,16,23)(H,17,27)(H,25,26)/t8?,11-/m0/s1
InChIKeyVEVXPATUHSZNDK-LYNSQETBSA-N
MW451.52 g/mol
LogP-1.66
Rot. Bonds8

About (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54388356) has the molecular formula C15H13N7O4S3 and a molecular weight of 451.52 g/mol. Its IUPAC name is (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54388356
Molecular FormulaC15H13N7O4S3
Molecular Weight451.52 g/mol
Exact Mass451.02
IUPAC Name(6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=S)C3(NC=O)C#C3)[C@@H]2SC1
InChIInChI=1S/C15H13N7O4S3/c1-21-14(18-19-20-21)29-5-7-4-28-11-8(10(24)22(11)9(7)12(25)26)17-13(27)15(2-3-15)16-6-23/h6,8,11H,4-5H2,1H3,(H,16,23)(H,17,27)(H,25,26)/t8?,11-/m0/s1
InChIKeyVEVXPATUHSZNDK-LYNSQETBSA-N
XLogP-1.66
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-7-acetamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12849600
(6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22809128
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
sodium;hydride;3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-pyrrol-1-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173446414
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
sodium;hydride;(6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173000812
(6S,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51397054
(6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22818666
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
(6S)-7-[(1-cyanocycloprop-2-yne-1-carbothioyl)amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54216945
(6R,7R)-7-[(2-indol-1-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90673407

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54388356) is (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=S)C3(NC=O)C#C3)[C@@H]2SC1.
What is the InChIKey of (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VEVXPATUHSZNDK-LYNSQETBSA-N. The full InChI is InChI=1S/C15H13N7O4S3/c1-21-14(18-19-20-21)29-5-7-4-28-11-8(10(24)22(11)9(7)12(25)26)17-13(27)15(2-3-15)16-6-23/h6,8,11H,4-5H2,1H3,(H,16,23)(H,17,27)(H,25,26)/t8?,11-/m0/s1.
What are the key properties of (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of -1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54388356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).