3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide

C13H14F2N2O2S — CID 106174309

IUPAC3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NCC(F)(F)CO)c(N)c2c1
InChIInChI=1S/C13H14F2N2O2S/c1-7-2-3-9-8(4-7)10(16)11(20-9)12(19)17-5-13(14,15)6-18/h2-4,18H,5-6,16H2,1H3,(H,17,19)
InChIKeyWGJBPKGOAPNHHQ-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.15
Rot. Bonds4

About 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide

3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide (PubChem CID 106174309) has the molecular formula C13H14F2N2O2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
PubChem CID106174309
Molecular FormulaC13H14F2N2O2S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2sc(C(=O)NCC(F)(F)CO)c(N)c2c1
InChIInChI=1S/C13H14F2N2O2S/c1-7-2-3-9-8(4-7)10(16)11(20-9)12(19)17-5-13(14,15)6-18/h2-4,18H,5-6,16H2,1H3,(H,17,19)
InChIKeyWGJBPKGOAPNHHQ-UHFFFAOYSA-N
XLogP2.15
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(4-hydroxy-2-methylbutan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932567
3-amino-N-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932523
3-amino-5-methyl-N-(2-methylsulfonylethyl)-1-benzothiophene-2-carboxamide
CID 107932222
3-amino-N-(2,2-difluoro-3-hydroxypropyl)thieno[2,3-c]pyridine-2-carboxamide
CID 106174325
3-amino-N-[2-(ethylamino)-2-oxoethyl]-5-methyl-1-benzothiophene-2-carboxamide
CID 107932202
3-amino-N-(2-ethylbutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932572
3-amino-N-(4-amino-4-oxobutyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932219
3-amino-5-methyl-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 107932105
3-amino-5-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115366289
3-amino-N-(5-amino-5-oxopentyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 106241429
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-4,6-dimethylthieno[3,2-c]pyridine-2-carboxamide
CID 106174323
3-amino-5-methyl-N-pent-3-ynyl-1-benzothiophene-2-carboxamide
CID 107932588

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide (CID 106174309) is 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2sc(C(=O)NCC(F)(F)CO)c(N)c2c1.
What is the InChIKey of 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is WGJBPKGOAPNHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2S/c1-7-2-3-9-8(4-7)10(16)11(20-9)12(19)17-5-13(14,15)6-18/h2-4,18H,5-6,16H2,1H3,(H,17,19).
What are the key properties of 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide?
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 300.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106174309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).