N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide

C14H14N4O2S — CID 100725217

IUPACN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NC[C@H](O)c2csc3ccccc23)nn1
InChIInChI=1S/C14H14N4O2S/c1-18-7-11(16-17-18)14(20)15-6-12(19)10-8-21-13-5-3-2-4-9(10)13/h2-5,7-8,12,19H,6H2,1H3,(H,15,20)/t12-/m0/s1
InChIKeyINJDIESHBGZQRA-LBPRGKRZSA-N
MW302.36 g/mol
LogP1.49
Rot. Bonds4

About N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide (PubChem CID 100725217) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide
PubChem CID100725217
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC NameN-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NC[C@H](O)c2csc3ccccc23)nn1
InChIInChI=1S/C14H14N4O2S/c1-18-7-11(16-17-18)14(20)15-6-12(19)10-8-21-13-5-3-2-4-9(10)13/h2-5,7-8,12,19H,6H2,1H3,(H,15,20)/t12-/m0/s1
InChIKeyINJDIESHBGZQRA-LBPRGKRZSA-N
XLogP1.49
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide 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

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 100725505
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 100724264
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
CID 100724754
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1H-indole-2-carboxamide
CID 121179381
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenoxybenzamide
CID 121179463
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(dimethylamino)benzamide
CID 91630827
[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate
CID 91630866
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-thiophen-3-ylacetamide
CID 121179488
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
CID 100726343

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide (CID 100725217) is N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NC[C@H](O)c2csc3ccccc23)nn1.
What is the InChIKey of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide?
The InChIKey is INJDIESHBGZQRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-18-7-11(16-17-18)14(20)15-6-12(19)10-8-21-13-5-3-2-4-9(10)13/h2-5,7-8,12,19H,6H2,1H3,(H,15,20)/t12-/m0/s1.
What are the key properties of N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide?
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide has a molecular weight of 302.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 100725217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).