3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide

C15H16FN3OS — CID 79516002

IUPAC3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C15H16FN3OS/c1-3-19(8-9(2)7-17)15(20)14-13(18)12-10(16)5-4-6-11(12)21-14/h4-6,9H,3,8,18H2,1-2H3
InChIKeyASZLMBQVGDPEIP-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.24
Rot. Bonds4

About 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide

3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 79516002) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
PubChem CID79516002
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C15H16FN3OS/c1-3-19(8-9(2)7-17)15(20)14-13(18)12-10(16)5-4-6-11(12)21-14/h4-6,9H,3,8,18H2,1-2H3
InChIKeyASZLMBQVGDPEIP-UHFFFAOYSA-N
XLogP3.24
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-ethyl-4-fluoro-N-propyl-1-benzothiophene-2-carboxamide
CID 79511482
3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 79516852
3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 115988092
3-amino-N-cyclopropyl-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
CID 79511065
3-amino-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79511158
3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989
3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 79512263
3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 79517007
3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889066
3-amino-4-fluoro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 79512371
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide (CID 79516002) is 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide is CCN(CC(C)C#N)C(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is ASZLMBQVGDPEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-3-19(8-9(2)7-17)15(20)14-13(18)12-10(16)5-4-6-11(12)21-14/h4-6,9H,3,8,18H2,1-2H3.
What are the key properties of 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide?
3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79516002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).