3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide

C13H9BrN4OS — CID 114896343

IUPAC3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C13H9BrN4OS/c14-8-1-2-10-9(7-8)11(17)12(20-10)13(19)18(5-3-15)6-4-16/h1-2,7H,5-6,17H2
InChIKeyPYTUWCBXZUJVLB-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.74
Rot. Bonds3

About 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide

3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide (PubChem CID 114896343) has the molecular formula C13H9BrN4OS and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
PubChem CID114896343
Molecular FormulaC13H9BrN4OS
Molecular Weight349.21 g/mol
Exact Mass347.97
IUPAC Name3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
SMILESN#CCN(CC#N)C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C13H9BrN4OS/c14-8-1-2-10-9(7-8)11(17)12(20-10)13(19)18(5-3-15)6-4-16/h1-2,7H,5-6,17H2
InChIKeyPYTUWCBXZUJVLB-UHFFFAOYSA-N
XLogP2.74
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.74
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-5-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 114896710
3-amino-N,N-bis(cyanomethyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 81300692
3-amino-5-bromo-N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 114896797
3-amino-5-bromo-1-benzothiophene-2-carboxamide
CID 59656640
3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114896524
3-amino-5-bromo-N-cyclopropyl-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114896646
3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896531
3-amino-5-bromo-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 114896669
3-amino-5-bromo-N-cyclopropyl-N-propyl-1-benzothiophene-2-carboxamide
CID 114896400
3-amino-6-bromo-N,N-dipropyl-1-benzothiophene-2-carboxamide
CID 114907680
3-amino-5-bromo-N-cyclopentyl-N-methyl-1-benzothiophene-2-carboxamide
CID 114896397
3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112769

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide (CID 114896343) is 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide is N#CCN(CC#N)C(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PYTUWCBXZUJVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4OS/c14-8-1-2-10-9(7-8)11(17)12(20-10)13(19)18(5-3-15)6-4-16/h1-2,7H,5-6,17H2.
What are the key properties of 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide?
3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 349.21 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114896343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).