(4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H19NO3S — CID 27356354

IUPAC(4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@H]1CCc2sc(C(=O)OCc3ccc(C(N)=O)cc3)cc2C1
InChIInChI=1S/C18H19NO3S/c1-11-2-7-15-14(8-11)9-16(23-15)18(21)22-10-12-3-5-13(6-4-12)17(19)20/h3-6,9,11H,2,7-8,10H2,1H3,(H2,19,20)/t11-/m0/s1
InChIKeyYZQDHLHLNQKGAT-NSHDSACASA-N
MW329.42 g/mol
LogP3.33
Rot. Bonds4

About (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

(4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 27356354) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID27356354
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESC[C@H]1CCc2sc(C(=O)OCc3ccc(C(N)=O)cc3)cc2C1
InChIInChI=1S/C18H19NO3S/c1-11-2-7-15-14(8-11)9-16(23-15)18(21)22-10-12-3-5-13(6-4-12)17(19)20/h3-6,9,11H,2,7-8,10H2,1H3,(H2,19,20)/t11-/m0/s1
InChIKeyYZQDHLHLNQKGAT-NSHDSACASA-N
XLogP3.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-carbamoylphenyl)methyl (5S)-5-methyl-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

(4-carbamoylphenyl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 27356353
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
[2-(4-methoxyphenyl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4833438
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
[2-oxo-2-(4-phenylphenyl)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7042560
[2-(3,4-difluorophenyl)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4008125
[2-(3,4-difluorophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2503441
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
[2-(4-acetamidophenyl)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792177
[2-(4-methoxycarbonylanilino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402544
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2665035

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 27356354) is (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@H]1CCc2sc(C(=O)OCc3ccc(C(N)=O)cc3)cc2C1.
What is the InChIKey of (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is YZQDHLHLNQKGAT-NSHDSACASA-N. The full InChI is InChI=1S/C18H19NO3S/c1-11-2-7-15-14(8-11)9-16(23-15)18(21)22-10-12-3-5-13(6-4-12)17(19)20/h3-6,9,11H,2,7-8,10H2,1H3,(H2,19,20)/t11-/m0/s1.
What are the key properties of (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
(4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 27356354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).