[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H18N2O4S — CID 24593266

IUPAC[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1oc(NC(=O)COC(=O)c2cc3c(s2)CCCC3)c(C#N)c1C
InChIInChI=1S/C18H18N2O4S/c1-10-11(2)24-17(13(10)8-19)20-16(21)9-23-18(22)15-7-12-5-3-4-6-14(12)25-15/h7H,3-6,9H2,1-2H3,(H,20,21)
InChIKeySIYXVROEEFWGSU-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.50
Rot. Bonds4

About [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 24593266) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID24593266
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1oc(NC(=O)COC(=O)c2cc3c(s2)CCCC3)c(C#N)c1C
InChIInChI=1S/C18H18N2O4S/c1-10-11(2)24-17(13(10)8-19)20-16(21)9-23-18(22)15-7-12-5-3-4-6-14(12)25-15/h7H,3-6,9H2,1-2H3,(H,20,21)
InChIKeySIYXVROEEFWGSU-UHFFFAOYSA-N
XLogP3.50
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-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-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 24593271
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509408
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649874
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-(3-cyanoanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650045
[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 24586816
[2-(3,4-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352086
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352124
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238653
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238838
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3900198
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4213505

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 24593266) is [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1oc(NC(=O)COC(=O)c2cc3c(s2)CCCC3)c(C#N)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is SIYXVROEEFWGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-10-11(2)24-17(13(10)8-19)20-16(21)9-23-18(22)15-7-12-5-3-4-6-14(12)25-15/h7H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 24593266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).