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

C20H21NO5S — CID 1183653

IUPACmethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)c(OC)c2)sc2c1CCC2
InChIInChI=1S/C20H21NO5S/c1-24-14-9-7-12(11-15(14)25-2)8-10-17(22)21-19-18(20(23)26-3)13-5-4-6-16(13)27-19/h7-11H,4-6H2,1-3H3,(H,21,22)
InChIKeySUUQJZFGGIVKCI-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.69
Rot. Bonds6

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

methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1183653) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1183653
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C=Cc2ccc(OC)c(OC)c2)sc2c1CCC2
InChIInChI=1S/C20H21NO5S/c1-24-14-9-7-12(11-15(14)25-2)8-10-17(22)21-19-18(20(23)26-3)13-5-4-6-16(13)27-19/h7-11H,4-6H2,1-3H3,(H,21,22)
InChIKeySUUQJZFGGIVKCI-UHFFFAOYSA-N
XLogP3.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4226937
propyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3649259
methyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19172164
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461
ethyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3442024
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 6258614
ethyl 2-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4692191
ethyl 2-[3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4171040
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4102534
methyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 121023676

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1183653) is methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C=Cc2ccc(OC)c(OC)c2)sc2c1CCC2.
What is the InChIKey of methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is SUUQJZFGGIVKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-24-14-9-7-12(11-15(14)25-2)8-10-17(22)21-19-18(20(23)26-3)13-5-4-6-16(13)27-19/h7-11H,4-6H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1183653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).