(7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H15Cl2N5O5S3 — CID 10187847

IUPAC(7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1cc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4c(Cl)cccc4Cl)C3SC2)nc(=O)[nH]1
InChIInChI=1S/C19H15Cl2N5O5S3/c20-7-2-1-3-8(21)15(7)32-6-11(27)24-13-16(28)26-14(18(29)30)9(5-33-17(13)26)34-12-4-10(22)23-19(31)25-12/h1-4,13,17H,5-6H2,(H,24,27)(H,29,30)(H3,22,23,25,31)/t13-,17?/m1/s1
InChIKeyGXAYWJQEKUSCLA-FWJOYPJLSA-N
MW560.47 g/mol
LogP2.24
Rot. Bonds7

About (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10187847) has the molecular formula C19H15Cl2N5O5S3 and a molecular weight of 560.47 g/mol. Its IUPAC name is (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID10187847
Molecular FormulaC19H15Cl2N5O5S3
Molecular Weight560.47 g/mol
Exact Mass558.96
IUPAC Name(7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1cc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4c(Cl)cccc4Cl)C3SC2)nc(=O)[nH]1
InChIInChI=1S/C19H15Cl2N5O5S3/c20-7-2-1-3-8(21)15(7)32-6-11(27)24-13-16(28)26-14(18(29)30)9(5-33-17(13)26)34-12-4-10(22)23-19(31)25-12/h1-4,13,17H,5-6H2,(H,24,27)(H,29,30)(H3,22,23,25,31)/t13-,17?/m1/s1
InChIKeyGXAYWJQEKUSCLA-FWJOYPJLSA-N
XLogP2.24
TPSA158.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-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,7R)-3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11353948
(6R)-3-[(4,6-diamino-5-methylpyrimidin-2-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 177477507
(6R)-3-(4-aminopyrimidin-2-yl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139756660
(6R)-3-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139812630
benzhydryl (6R,7R)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanylmethylsulfanyl]-7-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11479767
3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91322604
(6S,7R)-3-[2-(chloromethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54443950
7-amino-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57264945
(6S)-7-[[2-[(4-chloro-1-benzothiophen-2-yl)amino]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828577
3-[3-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135612194
(6S)-3-[[(2,6-dichlorobenzoyl)amino]methyl]-8-oxo-7-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54273396
(6R,7R)-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67687173

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10187847) is (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1cc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4c(Cl)cccc4Cl)C3SC2)nc(=O)[nH]1.
What is the InChIKey of (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GXAYWJQEKUSCLA-FWJOYPJLSA-N. The full InChI is InChI=1S/C19H15Cl2N5O5S3/c20-7-2-1-3-8(21)15(7)32-6-11(27)24-13-16(28)26-14(18(29)30)9(5-33-17(13)26)34-12-4-10(22)23-19(31)25-12/h1-4,13,17H,5-6H2,(H,24,27)(H,29,30)(H3,22,23,25,31)/t13-,17?/m1/s1.
What are the key properties of (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 560.47 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(6-amino-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-7-[[2-(2,6-dichlorophenyl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10187847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).