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

C18H15Cl2NO3S — CID 1219751

IUPACmethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2Cl)sc2c1CCC2
InChIInChI=1S/C18H15Cl2NO3S/c1-24-18(23)16-12-3-2-4-14(12)25-17(16)21-15(22)8-6-10-5-7-11(19)9-13(10)20/h5-9H,2-4H2,1H3,(H,21,22)
InChIKeyBBIJCBRUAKPTSP-UHFFFAOYSA-N
MW396.30 g/mol
LogP4.98
Rot. Bonds4

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

methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1219751) has the molecular formula C18H15Cl2NO3S and a molecular weight of 396.30 g/mol. Its IUPAC name is methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1219751
Molecular FormulaC18H15Cl2NO3S
Molecular Weight396.30 g/mol
Exact Mass395.01
IUPAC Namemethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2Cl)sc2c1CCC2
InChIInChI=1S/C18H15Cl2NO3S/c1-24-18(23)16-12-3-2-4-14(12)25-17(16)21-15(22)8-6-10-5-7-11(19)9-13(10)20/h5-9H,2-4H2,1H3,(H,21,22)
InChIKeyBBIJCBRUAKPTSP-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503672
methyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6305125
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 6258614
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1397289
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461
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-(2-chlorophenyl)prop-2-enoylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4157338
methyl 5-carbamoyl-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 17285268
ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4102534
methyl 2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4520260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1219751) is methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C=Cc2ccc(Cl)cc2Cl)sc2c1CCC2.
What is the InChIKey of methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is BBIJCBRUAKPTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3S/c1-24-18(23)16-12-3-2-4-14(12)25-17(16)21-15(22)8-6-10-5-7-11(19)9-13(10)20/h5-9H,2-4H2,1H3,(H,21,22).
What are the key properties of methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 396.30 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1219751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).