3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H22N4O5S5 — CID 10579864

IUPAC3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)SCc1ccc2c(=O)cc(S/C=C/C3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5cccs5)C4SC3)sc2c1
InChIInChI=1S/C26H22N4O5S5/c27-26(28)39-11-13-3-4-16-17(31)10-20(40-18(16)8-13)37-7-5-14-12-38-24-21(23(33)30(24)22(14)25(34)35)29-19(32)9-15-2-1-6-36-15/h1-8,10,21,24H,9,11-12H2,(H3,27,28)(H,29,32)(H,34,35)/b7-5+
InChIKeyUKJGGQZPYAXQEG-FNORWQNLSA-N
MW630.82 g/mol
LogP4.04
Rot. Bonds9

About 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10579864) has the molecular formula C26H22N4O5S5 and a molecular weight of 630.82 g/mol. Its IUPAC name is 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID10579864
Molecular FormulaC26H22N4O5S5
Molecular Weight630.82 g/mol
Exact Mass630.02
IUPAC Name3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES[H]/N=C(\N)SCc1ccc2c(=O)cc(S/C=C/C3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5cccs5)C4SC3)sc2c1
InChIInChI=1S/C26H22N4O5S5/c27-26(28)39-11-13-3-4-16-17(31)10-20(40-18(16)8-13)37-7-5-14-12-38-24-21(23(33)30(24)22(14)25(34)35)29-19(32)9-15-2-1-6-36-15/h1-8,10,21,24H,9,11-12H2,(H3,27,28)(H,29,32)(H,34,35)/b7-5+
InChIKeyUKJGGQZPYAXQEG-FNORWQNLSA-N
XLogP4.04
TPSA153.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.82
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70185703
(6S)-8-oxo-3-[2-(7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70186615
8-oxo-3-[(E)-2-[4-oxo-5-(trifluoromethyl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10531798
(6S)-3-[2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70186606
benzhydryl (6R)-8-oxo-3-[2-[4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)thiochromen-2-yl]sulfanylethenyl]-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139831180
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6R)-3-[2-(7-morpholin-4-yl-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70187138
(6R)-3-[(E)-2-(3-nitro-7-oxothieno[3,2-b]thiopyran-5-yl)sulfanylethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70187104
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
(6S,7S)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 124518450
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10579864) is 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is [H]/N=C(\N)SCc1ccc2c(=O)cc(S/C=C/C3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5cccs5)C4SC3)sc2c1.
What is the InChIKey of 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UKJGGQZPYAXQEG-FNORWQNLSA-N. The full InChI is InChI=1S/C26H22N4O5S5/c27-26(28)39-11-13-3-4-16-17(31)10-20(40-18(16)8-13)37-7-5-14-12-38-24-21(23(33)30(24)22(14)25(34)35)29-19(32)9-15-2-1-6-36-15/h1-8,10,21,24H,9,11-12H2,(H3,27,28)(H,29,32)(H,34,35)/b7-5+.
What are the key properties of 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 630.82 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[7-(carbamimidoylsulfanylmethyl)-4-oxothiochromen-2-yl]sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10579864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).