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

C22H28N2O6S2 — CID 43843651

IUPAC2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2sc3c(c2C(=O)NCC2CCCO2)CCCC3)cc1OC
InChIInChI=1S/C22H28N2O6S2/c1-28-17-10-9-15(12-18(17)29-2)32(26,27)24-22-20(16-7-3-4-8-19(16)31-22)21(25)23-13-14-6-5-11-30-14/h9-10,12,14,24H,3-8,11,13H2,1-2H3,(H,23,25)
InChIKeyOMIIMLHTFDOKTL-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.35
Rot. Bonds8

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

2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 43843651) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID43843651
Molecular FormulaC22H28N2O6S2
Molecular Weight480.61 g/mol
Exact Mass480.14
IUPAC Name2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2sc3c(c2C(=O)NCC2CCCO2)CCCC3)cc1OC
InChIInChI=1S/C22H28N2O6S2/c1-28-17-10-9-15(12-18(17)29-2)32(26,27)24-22-20(16-7-3-4-8-19(16)31-22)21(25)23-13-14-6-5-11-30-14/h9-10,12,14,24H,3-8,11,13H2,1-2H3,(H,23,25)
InChIKeyOMIIMLHTFDOKTL-UHFFFAOYSA-N
XLogP3.35
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_F(1)', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6559363
2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1322025
2-[(3,5-dichloro-4-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18848619
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 35539470
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
methyl 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239666
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
2-methoxy-N-(oxolan-2-ylmethyl)-5-sulfamoylbenzamide
CID 4883084
2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1281596
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 43843651) is 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(S(=O)(=O)Nc2sc3c(c2C(=O)NCC2CCCO2)CCCC3)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OMIIMLHTFDOKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-28-17-10-9-15(12-18(17)29-2)32(26,27)24-22-20(16-7-3-4-8-19(16)31-22)21(25)23-13-14-6-5-11-30-14/h9-10,12,14,24H,3-8,11,13H2,1-2H3,(H,23,25).
What are the key properties of 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 43843651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).