3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide

C14H12N4O2S — CID 81300692

IUPAC3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(N)c(C(=O)N(CC#N)CC#N)sc2c1
InChIInChI=1S/C14H12N4O2S/c1-20-9-2-3-10-11(8-9)21-13(12(10)17)14(19)18(6-4-15)7-5-16/h2-3,8H,6-7,17H2,1H3
InChIKeyKHFMETAUSJWZQK-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.98
Rot. Bonds4

About 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide

3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 81300692) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID81300692
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(N)c(C(=O)N(CC#N)CC#N)sc2c1
InChIInChI=1S/C14H12N4O2S/c1-20-9-2-3-10-11(8-9)21-13(12(10)17)14(19)18(6-4-15)7-5-16/h2-3,8H,6-7,17H2,1H3
InChIKeyKHFMETAUSJWZQK-UHFFFAOYSA-N
XLogP1.98
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-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

3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propyl-1-benzothiophene-2-carboxamide
CID 81302007
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
CID 114896343
3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 81301398
3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112769
3-amino-N-(cyclopentylmethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81300971
2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106674329
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 81300326
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 81300975
3-amino-6-methoxy-N-(3-methoxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 81301548
3-amino-6-methoxy-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 81302164

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide (CID 81300692) is 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(N)c(C(=O)N(CC#N)CC#N)sc2c1.
What is the InChIKey of 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is KHFMETAUSJWZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-9-2-3-10-11(8-9)21-13(12(10)17)14(19)18(6-4-15)7-5-16/h2-3,8H,6-7,17H2,1H3.
What are the key properties of 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide?
3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 81300692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).