3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide

C16H19FN2OS — CID 79517007

IUPAC3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)N(CC1CC1)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C16H19FN2OS/c1-9(2)19(8-10-6-7-10)16(20)15-14(18)13-11(17)4-3-5-12(13)21-15/h3-5,9-10H,6-8,18H2,1-2H3
InChIKeyXZHZJINZEPJXLW-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.88
Rot. Bonds4

About 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 79517007) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID79517007
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)N(CC1CC1)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C16H19FN2OS/c1-9(2)19(8-10-6-7-10)16(20)15-14(18)13-11(17)4-3-5-12(13)21-15/h3-5,9-10H,6-8,18H2,1-2H3
InChIKeyXZHZJINZEPJXLW-UHFFFAOYSA-N
XLogP3.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 79517007) is 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)N(CC1CC1)C(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is XZHZJINZEPJXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-9(2)19(8-10-6-7-10)16(20)15-14(18)13-11(17)4-3-5-12(13)21-15/h3-5,9-10H,6-8,18H2,1-2H3.
What are the key properties of 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79517007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).