[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate

C22H21N3O4S2 — CID 55358797

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESNC(=O)c1c(NC(=O)COC(=O)Cc2csc(-c3ccccc3)n2)sc2c1CCCC2
InChIInChI=1S/C22H21N3O4S2/c23-20(28)19-15-8-4-5-9-16(15)31-22(19)25-17(26)11-29-18(27)10-14-12-30-21(24-14)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,23,28)(H,25,26)
InChIKeyNKVFQONMAGKDFS-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.57
Rot. Bonds7

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate (PubChem CID 55358797) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
PubChem CID55358797
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
SMILESNC(=O)c1c(NC(=O)COC(=O)Cc2csc(-c3ccccc3)n2)sc2c1CCCC2
InChIInChI=1S/C22H21N3O4S2/c23-20(28)19-15-8-4-5-9-16(15)31-22(19)25-17(26)11-29-18(27)10-14-12-30-21(24-14)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,23,28)(H,25,26)
InChIKeyNKVFQONMAGKDFS-UHFFFAOYSA-N
XLogP3.57
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate with MolForge

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Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
ethyl 2-[[2-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 27774988
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2409664
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648767
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 2115735
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500321
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524240
[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] 2-chlorobenzoate
CID 7775686
[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-(2-phenyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate (CID 55358797) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate is NC(=O)c1c(NC(=O)COC(=O)Cc2csc(-c3ccccc3)n2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
The InChIKey is NKVFQONMAGKDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c23-20(28)19-15-8-4-5-9-16(15)31-22(19)25-17(26)11-29-18(27)10-14-12-30-21(24-14)13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,23,28)(H,25,26).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate has a molecular weight of 455.56 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-phenyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 55358797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).