N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H26N2O4S2 — CID 16559656

IUPACN-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1
InChIInChI=1S/C25H26N2O4S2/c1-33(30,31)16-18-11-13-19(14-12-18)23(28)27-25-22(20-9-5-6-10-21(20)32-25)24(29)26-15-17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3,(H,26,29)(H,27,28)
InChIKeyNMICMOHRZUDZME-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.35
Rot. Bonds7

About N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 16559656) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID16559656
Molecular FormulaC25H26N2O4S2
Molecular Weight482.63 g/mol
Exact Mass482.13
IUPAC NameN-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1
InChIInChI=1S/C25H26N2O4S2/c1-33(30,31)16-18-11-13-19(14-12-18)23(28)27-25-22(20-9-5-6-10-21(20)32-25)24(29)26-15-17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3,(H,26,29)(H,27,28)
InChIKeyNMICMOHRZUDZME-UHFFFAOYSA-N
XLogP4.35
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1496172
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615
N-benzyl-2-[(2-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 2276565
2-[(4-tert-butylbenzoyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3327281
4-[[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 22133047
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559639
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
2-benzamido-N-[(2R)-2,3-dihydroxypropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1112368
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 17012472
2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377101

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 16559656) is N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1.
What is the InChIKey of N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NMICMOHRZUDZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c1-33(30,31)16-18-11-13-19(14-12-18)23(28)27-25-22(20-9-5-6-10-21(20)32-25)24(29)26-15-17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 16559656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).