2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C17H14Cl2N2O2S — CID 4503672

IUPAC2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2Cl)sc2c1CCC2
InChIInChI=1S/C17H14Cl2N2O2S/c18-10-6-4-9(12(19)8-10)5-7-14(22)21-17-15(16(20)23)11-2-1-3-13(11)24-17/h4-8H,1-3H2,(H2,20,23)(H,21,22)
InChIKeyGMODQMUPNUTKSA-UHFFFAOYSA-N
MW381.28 g/mol
LogP4.29
Rot. Bonds4

About 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4503672) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4503672
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2Cl)sc2c1CCC2
InChIInChI=1S/C17H14Cl2N2O2S/c18-10-6-4-9(12(19)8-10)5-7-14(22)21-17-15(16(20)23)11-2-1-3-13(11)24-17/h4-8H,1-3H2,(H2,20,23)(H,21,22)
InChIKeyGMODQMUPNUTKSA-UHFFFAOYSA-N
XLogP4.29
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1219751
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1397289
2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17111625
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4093812
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2060282
(E)-3-(2,4-dichlorophenyl)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)prop-2-enamide
CID 84559967
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1326294
2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6279358
(E)-4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7303293
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860318

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4503672) is 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2Cl)sc2c1CCC2.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is GMODQMUPNUTKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c18-10-6-4-9(12(19)8-10)5-7-14(22)21-17-15(16(20)23)11-2-1-3-13(11)24-17/h4-8H,1-3H2,(H2,20,23)(H,21,22).
What are the key properties of 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 381.28 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4503672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).