methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

C17H14Cl2N2O4S — CID 17285268

IUPACmethyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc(C(N)=O)c1C
InChIInChI=1S/C17H14Cl2N2O4S/c1-8-13(17(24)25-2)16(26-14(8)15(20)23)21-12(22)6-4-9-3-5-10(18)7-11(9)19/h3-7H,1-2H3,(H2,20,23)(H,21,22)/b6-4+
InChIKeyADNSNLZDZOAITR-GQCTYLIASA-N
MW413.28 g/mol
LogP3.90
Rot. Bonds5

About methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17285268) has the molecular formula C17H14Cl2N2O4S and a molecular weight of 413.28 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID17285268
Molecular FormulaC17H14Cl2N2O4S
Molecular Weight413.28 g/mol
Exact Mass412.01
IUPAC Namemethyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc(C(N)=O)c1C
InChIInChI=1S/C17H14Cl2N2O4S/c1-8-13(17(24)25-2)16(26-14(8)15(20)23)21-12(22)6-4-9-3-5-10(18)7-11(9)19/h3-7H,1-2H3,(H2,20,23)(H,21,22)/b6-4+
InChIKeyADNSNLZDZOAITR-GQCTYLIASA-N
XLogP3.90
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl 5-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4128849
ethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6269187
methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1219751
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503672
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 44918669
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532
methyl 2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1294571
methyl 5-carbamoyl-2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17279861

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (CID 17285268) is methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is ADNSNLZDZOAITR-GQCTYLIASA-N. The full InChI is InChI=1S/C17H14Cl2N2O4S/c1-8-13(17(24)25-2)16(26-14(8)15(20)23)21-12(22)6-4-9-3-5-10(18)7-11(9)19/h3-7H,1-2H3,(H2,20,23)(H,21,22)/b6-4+.
What are the key properties of methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 413.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17285268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).