2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H25N3O4S2 — CID 3595113

IUPAC2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c1
InChIInChI=1S/C20H25N3O4S2/c1-11-5-7-14-15(8-11)28-20(18(14)19(21)25)23-17(24)10-22-29(26,27)16-9-12(2)4-6-13(16)3/h4,6,9,11,22H,5,7-8,10H2,1-3H3,(H2,21,25)(H,23,24)
InChIKeyNBFOIWUHSGFVNS-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.51
Rot. Bonds6

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

2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3595113) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3595113
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c1
InChIInChI=1S/C20H25N3O4S2/c1-11-5-7-14-15(8-11)28-20(18(14)19(21)25)23-17(24)10-22-29(26,27)16-9-12(2)4-6-13(16)3/h4,6,9,11,22H,5,7-8,10H2,1-3H3,(H2,21,25)(H,23,24)
InChIKeyNBFOIWUHSGFVNS-UHFFFAOYSA-N
XLogP2.51
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

6-methyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43951093
2-[(2,4-dimethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167873
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
ethyl (6S)-2-[[2-(2,4-dimethylanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636617
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 40613498
2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17447180
6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790019

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3595113) is 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c1.
What is the InChIKey of 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NBFOIWUHSGFVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-11-5-7-14-15(8-11)28-20(18(14)19(21)25)23-17(24)10-22-29(26,27)16-9-12(2)4-6-13(16)3/h4,6,9,11,22H,5,7-8,10H2,1-3H3,(H2,21,25)(H,23,24).
What are the key properties of 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,5-dimethylphenyl)sulfonylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3595113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).