[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate

C24H23N3O4S — CID 46648767

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
SMILESCc1nc(-c2ccccc2)ccc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C24H23N3O4S/c1-14-16(11-12-18(26-14)15-7-3-2-4-8-15)24(30)31-13-20(28)27-23-21(22(25)29)17-9-5-6-10-19(17)32-23/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H2,25,29)(H,27,28)
InChIKeyWXGCMTOKOORTIN-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.89
Rot. Bonds6

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate (PubChem CID 46648767) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
PubChem CID46648767
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
SMILESCc1nc(-c2ccccc2)ccc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C24H23N3O4S/c1-14-16(11-12-18(26-14)15-7-3-2-4-8-15)24(30)31-13-20(28)27-23-21(22(25)29)17-9-5-6-10-19(17)32-23/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H2,25,29)(H,27,28)
InChIKeyWXGCMTOKOORTIN-UHFFFAOYSA-N
XLogP3.89
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 4555560
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2416188
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 42970039
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3898620
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2443421
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 4560219
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2568403
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2424989
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 3540247

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate (CID 46648767) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate is Cc1nc(-c2ccccc2)ccc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate?
The InChIKey is WXGCMTOKOORTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-14-16(11-12-18(26-14)15-7-3-2-4-8-15)24(30)31-13-20(28)27-23-21(22(25)29)17-9-5-6-10-19(17)32-23/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H2,25,29)(H,27,28).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 46648767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).