3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide

C14H12N4OS — CID 107112769

IUPAC3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)N(CC#N)CC#N)sc12
InChIInChI=1S/C14H12N4OS/c1-9-3-2-4-10-11(17)13(20-12(9)10)14(19)18(7-5-15)8-6-16/h2-4H,7-8,17H2,1H3
InChIKeyDFFXVJNDKXUIHP-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.28
Rot. Bonds3

About 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide

3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide (PubChem CID 107112769) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide
PubChem CID107112769
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)N(CC#N)CC#N)sc12
InChIInChI=1S/C14H12N4OS/c1-9-3-2-4-10-11(17)13(20-12(9)10)14(19)18(7-5-15)8-6-16/h2-4H,7-8,17H2,1H3
InChIKeyDFFXVJNDKXUIHP-UHFFFAOYSA-N
XLogP2.28
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 107113411
3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107112735
3-amino-N,N,7-trimethyl-1-benzothiophene-2-carboxamide
CID 107112801
3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 107112883
3-amino-N,7-dimethyl-1-benzothiophene-2-carboxamide
CID 107112750
3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 107112953
3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81300692
3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
CID 114896343
3-amino-N,7-dimethyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
CID 107112879
3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113207
3-amino-N,7-dimethyl-N-(thiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 107112834
3-amino-7-methyl-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342964

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide (CID 107112769) is 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide is Cc1cccc2c(N)c(C(=O)N(CC#N)CC#N)sc12.
What is the InChIKey of 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is DFFXVJNDKXUIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-9-3-2-4-10-11(17)13(20-12(9)10)14(19)18(7-5-15)8-6-16/h2-4H,7-8,17H2,1H3.
What are the key properties of 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide?
3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 284.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107112769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).