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

C19H19ClN2O2S — CID 6140292

IUPAC2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)/C=C/c3cccc(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C19H19ClN2O2S/c1-11-5-7-14-15(9-11)25-19(17(14)18(21)24)22-16(23)8-6-12-3-2-4-13(20)10-12/h2-4,6,8,10-11H,5,7,9H2,1H3,(H2,21,24)(H,22,23)/b8-6+
InChIKeyVSHPQZMKBSXZQK-SOFGYWHQSA-N
MW374.89 g/mol
LogP4.28
Rot. Bonds4

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

2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6140292) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6140292
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)/C=C/c3cccc(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C19H19ClN2O2S/c1-11-5-7-14-15(9-11)25-19(17(14)18(21)24)22-16(23)8-6-12-3-2-4-13(20)10-12/h2-4,6,8,10-11H,5,7,9H2,1H3,(H2,21,24)(H,22,23)/b8-6+
InChIKeyVSHPQZMKBSXZQK-SOFGYWHQSA-N
XLogP4.28
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1370754
2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4167477
(6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26020833
(6R)-2-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40864158
(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 896195
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
methyl (6S)-6-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183624
ethyl 6-tert-butyl-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6040387
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5097970
(6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1011291
propan-2-yl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6068784
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6140292) is 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)/C=C/c3cccc(Cl)c3)c2C(N)=O)C1.
What is the InChIKey of 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VSHPQZMKBSXZQK-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-11-5-7-14-15(9-11)25-19(17(14)18(21)24)22-16(23)8-6-12-3-2-4-13(20)10-12/h2-4,6,8,10-11H,5,7,9H2,1H3,(H2,21,24)(H,22,23)/b8-6+.
What are the key properties of 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 374.89 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6140292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).