2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H23ClN2O3S — CID 3146542

IUPAC2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2)c1ccccc1Cl
InChIInChI=1S/C21H23ClN2O3S/c22-16-9-3-1-7-14(16)19(25)24-21-18(15-8-2-4-10-17(15)28-21)20(26)23-12-13-6-5-11-27-13/h1,3,7,9,13H,2,4-6,8,10-12H2,(H,23,26)(H,24,25)
InChIKeyLNVRYBIAVPJSIL-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.44
Rot. Bonds5

About 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3146542) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3146542
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2)c1ccccc1Cl
InChIInChI=1S/C21H23ClN2O3S/c22-16-9-3-1-7-14(16)19(25)24-21-18(15-8-2-4-10-17(15)28-21)20(26)23-12-13-6-5-11-27-13/h1,3,7,9,13H,2,4-6,8,10-12H2,(H,23,26)(H,24,25)
InChIKeyLNVRYBIAVPJSIL-UHFFFAOYSA-N
XLogP4.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1305398
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1333390
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18848619
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-2-carboxamide
CID 40775936
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 42888792
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
5-(4-chlorophenyl)-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1,2-oxazole-3-carboxamide
CID 42279395

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3146542) is 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)NCC1CCCO1)CCCC2)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LNVRYBIAVPJSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c22-16-9-3-1-7-14(16)19(25)24-21-18(15-8-2-4-10-17(15)28-21)20(26)23-12-13-6-5-11-27-13/h1,3,7,9,13H,2,4-6,8,10-12H2,(H,23,26)(H,24,25).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3146542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).