3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide

C12H11ClF2N2O2S — CID 106174302

IUPAC3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC(F)(F)CO)sc2cccc(Cl)c12
InChIInChI=1S/C12H11ClF2N2O2S/c13-6-2-1-3-7-8(6)9(16)10(20-7)11(19)17-4-12(14,15)5-18/h1-3,18H,4-5,16H2,(H,17,19)
InChIKeyLTQKXUGECSGSAT-UHFFFAOYSA-N
MW320.75 g/mol
LogP2.49
Rot. Bonds4

About 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide

3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide (PubChem CID 106174302) has the molecular formula C12H11ClF2N2O2S and a molecular weight of 320.75 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
PubChem CID106174302
Molecular FormulaC12H11ClF2N2O2S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCC(F)(F)CO)sc2cccc(Cl)c12
InChIInChI=1S/C12H11ClF2N2O2S/c13-6-2-1-3-7-8(6)9(16)10(20-7)11(19)17-4-12(14,15)5-18/h1-3,18H,4-5,16H2,(H,17,19)
InChIKeyLTQKXUGECSGSAT-UHFFFAOYSA-N
XLogP2.49
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107855016
3-amino-N-(5-amino-5-oxopentyl)-4-chloro-1-benzothiophene-2-carboxamide
CID 106241425
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-4,6-dimethylthieno[3,2-c]pyridine-2-carboxamide
CID 106174323
3-amino-4-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-benzothiophene-2-carboxamide
CID 114759403
3-amino-4-chloro-1-benzothiophene-2-carboxylic acid
CID 84791715
3-amino-N-(2,2-difluoro-3-hydroxypropyl)thieno[2,3-c]pyridine-2-carboxamide
CID 106174325
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 106174309
3-amino-4-chloro-N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106137816
3-amino-4-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 79512370
3-amino-4-chloro-N-thiophen-3-yl-1-benzothiophene-2-carboxamide
CID 66354000
3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 82950351
3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 79510954

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide (CID 106174302) is 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCC(F)(F)CO)sc2cccc(Cl)c12.
What is the InChIKey of 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is LTQKXUGECSGSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O2S/c13-6-2-1-3-7-8(6)9(16)10(20-7)11(19)17-4-12(14,15)5-18/h1-3,18H,4-5,16H2,(H,17,19).
What are the key properties of 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide?
3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 320.75 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106174302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).