ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate

C30H26N4O7S2 — CID 18910618

IUPACethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C30H26N4O7S2/c1-3-41-30(38)25-18(2)26(28(37)31-20-10-5-4-6-11-20)43-29(25)33-24(35)17-42-23-14-8-12-21(16-23)32-27(36)19-9-7-13-22(15-19)34(39)40/h4-16H,3,17H2,1-2H3,(H,31,37)(H,32,36)(H,33,35)
InChIKeyIDTFFOLXDIPWLK-UHFFFAOYSA-N
MW618.69 g/mol
LogP6.38
Rot. Bonds11

About ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 18910618) has the molecular formula C30H26N4O7S2 and a molecular weight of 618.69 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID18910618
Molecular FormulaC30H26N4O7S2
Molecular Weight618.69 g/mol
Exact Mass618.12
IUPAC Nameethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C30H26N4O7S2/c1-3-41-30(38)25-18(2)26(28(37)31-20-10-5-4-6-11-20)43-29(25)33-24(35)17-42-23-14-8-12-21(16-23)32-27(36)19-9-7-13-22(15-19)34(39)40/h4-16H,3,17H2,1-2H3,(H,31,37)(H,32,36)(H,33,35)
InChIKeyIDTFFOLXDIPWLK-UHFFFAOYSA-N
XLogP6.38
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910749
ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908770
ethyl 2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911938
ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910090
ethyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063090
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165
4-methyl-2-[(3-nitrobenzoyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylic acid
CID 22301158
ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17064290
ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19054186
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
CID 26506129
ethyl 4-methyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911377

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 18910618) is ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is IDTFFOLXDIPWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O7S2/c1-3-41-30(38)25-18(2)26(28(37)31-20-10-5-4-6-11-20)43-29(25)33-24(35)17-42-23-14-8-12-21(16-23)32-27(36)19-9-7-13-22(15-19)34(39)40/h4-16H,3,17H2,1-2H3,(H,31,37)(H,32,36)(H,33,35).
What are the key properties of ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 618.69 g/mol, XLogP of 6.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 18910618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).