3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide

C16H21FN2OS — CID 79516852

IUPAC3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(C)N(C)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C16H21FN2OS/c1-9(2)8-10(3)19(4)16(20)15-14(18)13-11(17)6-5-7-12(13)21-15/h5-7,9-10H,8,18H2,1-4H3
InChIKeyZNRRKNLQVXJXIG-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.13
Rot. Bonds4

About 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide

3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 79516852) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID79516852
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(C)N(C)C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C16H21FN2OS/c1-9(2)8-10(3)19(4)16(20)15-14(18)13-11(17)6-5-7-12(13)21-15/h5-7,9-10H,8,18H2,1-4H3
InChIKeyZNRRKNLQVXJXIG-UHFFFAOYSA-N
XLogP4.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 115988092
3-amino-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79511158
3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 79512263
3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989
3-amino-N-ethyl-4-fluoro-N-propyl-1-benzothiophene-2-carboxamide
CID 79511482
3-amino-N-(2-cyanopropyl)-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
CID 79516002
3-amino-N-cyclopropyl-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
CID 79511065
3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 79517007
3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889363
3-amino-4-fluoro-N-methyl-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 79517764
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
3-amino-5-bromo-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896531

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide (CID 79516852) is 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)CC(C)N(C)C(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZNRRKNLQVXJXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-9(2)8-10(3)19(4)16(20)15-14(18)13-11(17)6-5-7-12(13)21-15/h5-7,9-10H,8,18H2,1-4H3.
What are the key properties of 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide?
3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 308.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79516852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).