2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H18Cl2N2O3S — CID 1397289

IUPAC2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H18Cl2N2O3S/c1-26-17-10(8-11(20)9-13(17)21)6-7-15(24)23-19-16(18(22)25)12-4-2-3-5-14(12)27-19/h6-9H,2-5H2,1H3,(H2,22,25)(H,23,24)/b7-6+
InChIKeyWGFOVVJLIRJBCA-VOTSOKGWSA-N
MW425.34 g/mol
LogP4.69
Rot. Bonds5

About 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1397289) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1397289
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C19H18Cl2N2O3S/c1-26-17-10(8-11(20)9-13(17)21)6-7-15(24)23-19-16(18(22)25)12-4-2-3-5-14(12)27-19/h6-9H,2-5H2,1H3,(H2,22,25)(H,23,24)/b7-6+
InChIKeyWGFOVVJLIRJBCA-VOTSOKGWSA-N
XLogP4.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
methyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1219751
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 6258614
2-[3-(2-propoxyphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4085203
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-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17111625
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4993198
2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1326294

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1397289) is 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WGFOVVJLIRJBCA-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c1-26-17-10(8-11(20)9-13(17)21)6-7-15(24)23-19-16(18(22)25)12-4-2-3-5-14(12)27-19/h6-9H,2-5H2,1H3,(H2,22,25)(H,23,24)/b7-6+.
What are the key properties of 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 425.34 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1397289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).