3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide

C13H14ClNO4S — CID 107844908

IUPAC3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(CO)(CO)CO)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H14ClNO4S/c14-10-8-3-1-2-4-9(8)20-11(10)12(19)15-13(5-16,6-17)7-18/h1-4,16-18H,5-7H2,(H,15,19)
InChIKeyRIXQMTXMRSDOIS-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.00
Rot. Bonds5

About 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 107844908) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID107844908
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(CO)(CO)CO)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H14ClNO4S/c14-10-8-3-1-2-4-9(8)20-11(10)12(19)15-13(5-16,6-17)7-18/h1-4,16-18H,5-7H2,(H,15,19)
InChIKeyRIXQMTXMRSDOIS-UHFFFAOYSA-N
XLogP1.00
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 977596
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 104630064
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-methylpentanoic acid
CID 43618669
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107855016
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide (CID 107844908) is 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide is O=C(NC(CO)(CO)CO)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is RIXQMTXMRSDOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c14-10-8-3-1-2-4-9(8)20-11(10)12(19)15-13(5-16,6-17)7-18/h1-4,16-18H,5-7H2,(H,15,19).
What are the key properties of 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 315.78 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107844908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).