3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide

C14H18ClN3OS — CID 82950351

IUPAC3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(CN(C)C)NC(=O)c1sc2cccc(Cl)c2c1N
InChIInChI=1S/C14H18ClN3OS/c1-8(7-18(2)3)17-14(19)13-12(16)11-9(15)5-4-6-10(11)20-13/h4-6,8H,7,16H2,1-3H3,(H,17,19)
InChIKeyITWKAVYCDNPEIN-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.82
Rot. Bonds4

About 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide

3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 82950351) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID82950351
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(CN(C)C)NC(=O)c1sc2cccc(Cl)c2c1N
InChIInChI=1S/C14H18ClN3OS/c1-8(7-18(2)3)17-14(19)13-12(16)11-9(15)5-4-6-10(11)20-13/h4-6,8H,7,16H2,1-3H3,(H,17,19)
InChIKeyITWKAVYCDNPEIN-UHFFFAOYSA-N
XLogP2.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-fluoro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 79512371
3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107855016
3-amino-4-chloro-1-benzothiophene-2-carboxylic acid
CID 84791715
3-amino-N-(5-amino-5-oxopentyl)-4-chloro-1-benzothiophene-2-carboxamide
CID 106241425
3-amino-4-chloro-N-thiophen-3-yl-1-benzothiophene-2-carboxamide
CID 66354000
3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 106174302
3-amino-4-chloro-N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106137816
3,4-dichloro-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide
CID 39854884
3-amino-4-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-benzothiophene-2-carboxamide
CID 114759403
2-amino-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
CID 82938061
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889220

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide (CID 82950351) is 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide is CC(CN(C)C)NC(=O)c1sc2cccc(Cl)c2c1N.
What is the InChIKey of 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is ITWKAVYCDNPEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-8(7-18(2)3)17-14(19)13-12(16)11-9(15)5-4-6-10(11)20-13/h4-6,8H,7,16H2,1-3H3,(H,17,19).
What are the key properties of 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide?
3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 311.84 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 82950351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).