3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide

C15H16BrN3OS — CID 114907871

IUPAC3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)N(CCC#N)C(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C15H16BrN3OS/c1-9(2)19(7-3-6-17)15(20)14-13(18)11-5-4-10(16)8-12(11)21-14/h4-5,8-9H,3,7,18H2,1-2H3
InChIKeyDYTMUBBEAPOJMI-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.01
Rot. Bonds4

About 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 114907871) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID114907871
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)N(CCC#N)C(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C15H16BrN3OS/c1-9(2)19(7-3-6-17)15(20)14-13(18)11-5-4-10(16)8-12(11)21-14/h4-5,8-9H,3,7,18H2,1-2H3
InChIKeyDYTMUBBEAPOJMI-UHFFFAOYSA-N
XLogP4.01
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-6-bromo-N-butan-2-yl-N-ethyl-1-benzothiophene-2-carboxamide
CID 114907749
3-amino-5-bromo-N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 114896524
3-amino-6-bromo-N,N-dipropyl-1-benzothiophene-2-carboxamide
CID 114907680
3-amino-6-bromo-N-ethyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 114907804
3-amino-N-(2-hydroxyethyl)-6-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 81301398
3-amino-6-bromo-N-butyl-N-ethyl-1-benzothiophene-2-carboxamide
CID 114907690
4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 54996542
3-amino-6-bromo-N-(5-hydroxypentyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 107207352
3-amino-5-bromo-N,N-bis(cyanomethyl)-1-benzothiophene-2-carboxamide
CID 114896343
3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
3-amino-6-bromo-N-cyclobutyl-N-methyl-1-benzothiophene-2-carboxamide
CID 114908151
3-amino-6-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 114907933

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 114907871) is 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)N(CCC#N)C(=O)c1sc2cc(Br)ccc2c1N.
What is the InChIKey of 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is DYTMUBBEAPOJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-9(2)19(7-3-6-17)15(20)14-13(18)11-5-4-10(16)8-12(11)21-14/h4-5,8-9H,3,7,18H2,1-2H3.
What are the key properties of 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 366.28 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-(2-cyanoethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114907871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).