2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H22ClN3O2S — CID 3333014

IUPAC2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2
InChIInChI=1S/C24H22ClN3O2S/c25-19-9-3-1-7-17(19)11-12-21(29)28-24-22(18-8-2-4-10-20(18)31-24)23(30)27-15-16-6-5-13-26-14-16/h1,3,5-7,9,11-14H,2,4,8,10,15H2,(H,27,30)(H,28,29)
InChIKeyUWWGOMYWPGRSEO-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.26
Rot. Bonds6

About 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3333014) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3333014
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Name2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2
InChIInChI=1S/C24H22ClN3O2S/c25-19-9-3-1-7-17(19)11-12-21(29)28-24-22(18-8-2-4-10-20(18)31-24)23(30)27-15-16-6-5-13-26-14-16/h1,3,5-7,9,11-14H,2,4,8,10,15H2,(H,27,30)(H,28,29)
InChIKeyUWWGOMYWPGRSEO-UHFFFAOYSA-N
XLogP5.26
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.26
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-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2060282
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3333169
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2131008
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
2-[(4-chloro-3-nitrobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1297726
5-oxo-5-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]pentanoic acid
CID 17379597
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-[(3,5-dichloro-4-ethoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18884002
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
N-[3-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2991745

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3333014) is 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(C=Cc1ccccc1Cl)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2.
What is the InChIKey of 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UWWGOMYWPGRSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c25-19-9-3-1-7-17(19)11-12-21(29)28-24-22(18-8-2-4-10-20(18)31-24)23(30)27-15-16-6-5-13-26-14-16/h1,3,5-7,9,11-14H,2,4,8,10,15H2,(H,27,30)(H,28,29).
What are the key properties of 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)prop-2-enoylamino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3333014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).