(6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H25N3O5S2 — CID 41184362

IUPAC(6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc2)cc1
InChIInChI=1S/C24H25N3O5S2/c1-14-3-12-19-20(13-14)33-24(21(19)22(25)28)26-23(29)15-4-6-16(7-5-15)27-34(30,31)18-10-8-17(32-2)9-11-18/h4-11,14,27H,3,12-13H2,1-2H3,(H2,25,28)(H,26,29)/t14-/m0/s1
InChIKeyWIKLTMJXNGTYAF-AWEZNQCLSA-N
MW499.61 g/mol
LogP4.03
Rot. Bonds7

About (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 41184362) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID41184362
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name(6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc2)cc1
InChIInChI=1S/C24H25N3O5S2/c1-14-3-12-19-20(13-14)33-24(21(19)22(25)28)26-23(29)15-4-6-16(7-5-15)27-34(30,31)18-10-8-17(32-2)9-11-18/h4-11,14,27H,3,12-13H2,1-2H3,(H2,25,28)(H,26,29)/t14-/m0/s1
InChIKeyWIKLTMJXNGTYAF-AWEZNQCLSA-N
XLogP4.03
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41184350
ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121045520
2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18575794
(6R)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2325366
(6S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2325365
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521716
6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
(6R)-2-[[3-[(4-methoxyphenyl)-methylsulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2128935
6-methyl-2-[(4-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3283000

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 41184362) is (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc2)cc1.
What is the InChIKey of (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WIKLTMJXNGTYAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-14-3-12-19-20(13-14)33-24(21(19)22(25)28)26-23(29)15-4-6-16(7-5-15)27-34(30,31)18-10-8-17(32-2)9-11-18/h4-11,14,27H,3,12-13H2,1-2H3,(H2,25,28)(H,26,29)/t14-/m0/s1.
What are the key properties of (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 499.61 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 41184362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).