2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H23ClN2O2S — CID 139582812

IUPAC2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCNC(=O)c1c(NC(=O)C2CC2c2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C22H23ClN2O2S/c1-2-11-24-21(27)19-15-5-3-4-6-18(15)28-22(19)25-20(26)17-12-16(17)13-7-9-14(23)10-8-13/h2,7-10,16-17H,1,3-6,11-12H2,(H,24,27)(H,25,26)
InChIKeyJRRAAFCTOQFFAB-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.94
Rot. Bonds6

About 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 139582812) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID139582812
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCNC(=O)c1c(NC(=O)C2CC2c2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C22H23ClN2O2S/c1-2-11-24-21(27)19-15-5-3-4-6-18(15)28-22(19)25-20(26)17-12-16(17)13-7-9-14(23)10-8-13/h2,7-10,16-17H,1,3-6,11-12H2,(H,24,27)(H,25,26)
InChIKeyJRRAAFCTOQFFAB-UHFFFAOYSA-N
XLogP4.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate
CID 40737756
2-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 713215
2-[(4-nitrobenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2131842
2-[(4-ethoxybenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146655
methyl 2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 2930863
2-(4-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 139582810
ethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1272849
N-(4-chlorophenyl)-2-[[2-(hydroxymethyl)cyclohexanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 135187046
ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2862437
2-[[(1R,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681940
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528552

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 139582812) is 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCNC(=O)c1c(NC(=O)C2CC2c2ccc(Cl)cc2)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JRRAAFCTOQFFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-2-11-24-21(27)19-15-5-3-4-6-18(15)28-22(19)25-20(26)17-12-16(17)13-7-9-14(23)10-8-13/h2,7-10,16-17H,1,3-6,11-12H2,(H,24,27)(H,25,26).
What are the key properties of 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 414.96 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 139582812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).