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

C29H24N4O7S2 — CID 18910749

IUPACmethyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C29H24N4O7S2/c1-17-24(29(37)40-2)28(42-25(17)27(36)30-19-7-4-3-5-8-19)32-23(34)16-41-22-10-6-9-20(15-22)31-26(35)18-11-13-21(14-12-18)33(38)39/h3-15H,16H2,1-2H3,(H,30,36)(H,31,35)(H,32,34)
InChIKeyWJYXYZXIBQIJOJ-UHFFFAOYSA-N
MW604.67 g/mol
LogP5.99
Rot. Bonds10

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

methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 18910749) has the molecular formula C29H24N4O7S2 and a molecular weight of 604.67 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID18910749
Molecular FormulaC29H24N4O7S2
Molecular Weight604.67 g/mol
Exact Mass604.11
IUPAC Namemethyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C29H24N4O7S2/c1-17-24(29(37)40-2)28(42-25(17)27(36)30-19-7-4-3-5-8-19)32-23(34)16-41-22-10-6-9-20(15-22)31-26(35)18-11-13-21(14-12-18)33(38)39/h3-15H,16H2,1-2H3,(H,30,36)(H,31,35)(H,32,34)
InChIKeyWJYXYZXIBQIJOJ-UHFFFAOYSA-N
XLogP5.99
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 55.99
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

ethyl 4-methyl-2-[[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910618
methyl 2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910724
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908770
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19322009
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875
ethyl 2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911938
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905346
methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911607
5-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19052999
methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 19053261
ethyl 2-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18910090

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 18910749) is methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is WJYXYZXIBQIJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O7S2/c1-17-24(29(37)40-2)28(42-25(17)27(36)30-19-7-4-3-5-8-19)32-23(34)16-41-22-10-6-9-20(15-22)31-26(35)18-11-13-21(14-12-18)33(38)39/h3-15H,16H2,1-2H3,(H,30,36)(H,31,35)(H,32,34).
What are the key properties of methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate?
methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 604.67 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 18910749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).