(6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H14N6O4S2 — CID 70589335

IUPAC(6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(=O)Cc1nc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n[nH]1
InChIInChI=1S/C12H14N6O4S2/c13-5(19)1-6-15-12(17-16-6)24-3-4-2-23-10-7(14)9(20)18(10)8(4)11(21)22/h7,10H,1-3,14H2,(H2,13,19)(H,21,22)(H,15,16,17)/t7?,10-/m1/s1
InChIKeyFQWJKMGVVIXFQP-OMNKOJBGSA-N
MW370.42 g/mol
LogP-1.49
Rot. Bonds6

About (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70589335) has the molecular formula C12H14N6O4S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70589335
Molecular FormulaC12H14N6O4S2
Molecular Weight370.42 g/mol
Exact Mass370.05
IUPAC Name(6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC(=O)Cc1nc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n[nH]1
InChIInChI=1S/C12H14N6O4S2/c13-5(19)1-6-15-12(17-16-6)24-3-4-2-23-10-7(14)9(20)18(10)8(4)11(21)22/h7,10H,1-3,14H2,(H2,13,19)(H,21,22)(H,15,16,17)/t7?,10-/m1/s1
InChIKeyFQWJKMGVVIXFQP-OMNKOJBGSA-N
XLogP-1.49
TPSA168.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70606093
(6R)-7-amino-3-[(5-methyl-2H-triazol-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587035
(6R,7S)-7-amino-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135602153
(6R)-7-amino-3-[[5-(carboxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616432
(6S)-7-amino-3-(1,3,4-oxadiazol-2-ylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54175578
(6R)-7-amino-8-oxo-3-[(5-sulfanylidene-1,2-dihydrotriazol-4-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70604721
(6S)-7-amino-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70559828
(6R,7R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10882089
(6R)-7-amino-3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70530302
(7R)-7-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10640988
(6S)-7-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827600
(6R)-3-[[5-(carboxymethoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-[[2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70584481

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70589335) is (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)Cc1nc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n[nH]1.
What is the InChIKey of (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FQWJKMGVVIXFQP-OMNKOJBGSA-N. The full InChI is InChI=1S/C12H14N6O4S2/c13-5(19)1-6-15-12(17-16-6)24-3-4-2-23-10-7(14)9(20)18(10)8(4)11(21)22/h7,10H,1-3,14H2,(H2,13,19)(H,21,22)(H,15,16,17)/t7?,10-/m1/s1.
What are the key properties of (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 370.42 g/mol, XLogP of -1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[[5-(2-amino-2-oxoethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70589335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).