ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C31H28Cl2N2O4S2 — CID 18909320

IUPACethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(CC)Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H28Cl2N2O4S2/c1-4-26(41-22-8-6-7-21(16-22)34-28(36)23-14-13-20(32)15-25(23)33)29(37)35-30-27(31(38)39-5-2)24(17-40-30)19-11-9-18(3)10-12-19/h6-17,26H,4-5H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyQPGSEEYDLZIRDU-UHFFFAOYSA-N
MW627.62 g/mol
LogP8.97
Rot. Bonds10

About ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 18909320) has the molecular formula C31H28Cl2N2O4S2 and a molecular weight of 627.62 g/mol. Its IUPAC name is ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID18909320
Molecular FormulaC31H28Cl2N2O4S2
Molecular Weight627.62 g/mol
Exact Mass626.09
IUPAC Nameethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(CC)Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H28Cl2N2O4S2/c1-4-26(41-22-8-6-7-21(16-22)34-28(36)23-14-13-20(32)15-25(23)33)29(37)35-30-27(31(38)39-5-2)24(17-40-30)19-11-9-18(3)10-12-19/h6-17,26H,4-5H2,1-3H3,(H,34,36)(H,35,37)
InChIKeyQPGSEEYDLZIRDU-UHFFFAOYSA-N
XLogP8.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18910508
ethyl 4-(4-methylphenyl)-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]thiophene-3-carboxylate
CID 18910640
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18911894
methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 18894609
methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19322295
6-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897910
2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18902235
ethyl 2-[2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19051700
4-[[3-[1-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897976
ethyl 4-(4-methylphenyl)-2-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanoylamino]thiophene-3-carboxylate
CID 18910970
2,4-dichloro-N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18912595
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19321899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 18909320) is ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(CC)Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is QPGSEEYDLZIRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N2O4S2/c1-4-26(41-22-8-6-7-21(16-22)34-28(36)23-14-13-20(32)15-25(23)33)29(37)35-30-27(31(38)39-5-2)24(17-40-30)19-11-9-18(3)10-12-19/h6-17,26H,4-5H2,1-3H3,(H,34,36)(H,35,37).
What are the key properties of ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 627.62 g/mol, XLogP of 8.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 18909320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).