ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C20H20ClNO3S — CID 1015754

IUPACethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1NC(=O)C=Cc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C20H20ClNO3S/c1-2-25-20(24)19-18(15-5-3-4-6-16(15)26-19)22-17(23)12-9-13-7-10-14(21)11-8-13/h7-12H,2-6H2,1H3,(H,22,23)
InChIKeyVKQXINYHJQJGKP-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.11
Rot. Bonds5

About ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 1015754) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID1015754
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Nameethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1NC(=O)C=Cc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C20H20ClNO3S/c1-2-25-20(24)19-18(15-5-3-4-6-16(15)26-19)22-17(23)12-9-13-7-10-14(21)11-8-13/h7-12H,2-6H2,1H3,(H,22,23)
InChIKeyVKQXINYHJQJGKP-UHFFFAOYSA-N
XLogP5.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-chlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4198194
ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 71120816
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3562803
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]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17195673
ethyl 2-(3-phenylprop-2-enoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4153160
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
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860318
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2254711
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 1015754) is ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(c1NC(=O)C=Cc1ccc(Cl)cc1)CCCC2.
What is the InChIKey of ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is VKQXINYHJQJGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-2-25-20(24)19-18(15-5-3-4-6-16(15)26-19)22-17(23)12-9-13-7-10-14(21)11-8-13/h7-12H,2-6H2,1H3,(H,22,23).
What are the key properties of ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 389.90 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 1015754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).