ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H18ClNO3S — CID 4198194

IUPACethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2)sc2c1CCC2
InChIInChI=1S/C19H18ClNO3S/c1-2-24-19(23)17-14-4-3-5-15(14)25-18(17)21-16(22)11-8-12-6-9-13(20)10-7-12/h6-11H,2-5H2,1H3,(H,21,22)
InChIKeyJDPZMPXBXKWRCC-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.72
Rot. Bonds5

About ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4198194) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4198194
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Nameethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2)sc2c1CCC2
InChIInChI=1S/C19H18ClNO3S/c1-2-24-19(23)17-14-4-3-5-15(14)25-18(17)21-16(22)11-8-12-6-9-13(20)10-7-12/h6-11H,2-5H2,1H3,(H,21,22)
InChIKeyJDPZMPXBXKWRCC-UHFFFAOYSA-N
XLogP4.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3562803
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
ethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4692191
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860318
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 844242
methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5450749
ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 1015754
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 93030345
ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4153160
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4157338
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4198194) is ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is JDPZMPXBXKWRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S/c1-2-24-19(23)17-14-4-3-5-15(14)25-18(17)21-16(22)11-8-12-6-9-13(20)10-7-12/h6-11H,2-5H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 375.88 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4198194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).