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

C13H15ClN2O4S — CID 107855016

IUPAC3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NC(CO)(CO)CO)sc2cccc(Cl)c12
InChIInChI=1S/C13H15ClN2O4S/c14-7-2-1-3-8-9(7)10(15)11(21-8)12(20)16-13(4-17,5-18)6-19/h1-3,17-19H,4-6,15H2,(H,16,20)
InChIKeyPRFDWPVZABSNAG-UHFFFAOYSA-N
MW330.79 g/mol
LogP0.58
Rot. Bonds5

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

3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 107855016) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID107855016
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NC(CO)(CO)CO)sc2cccc(Cl)c12
InChIInChI=1S/C13H15ClN2O4S/c14-7-2-1-3-8-9(7)10(15)11(21-8)12(20)16-13(4-17,5-18)6-19/h1-3,17-19H,4-6,15H2,(H,16,20)
InChIKeyPRFDWPVZABSNAG-UHFFFAOYSA-N
XLogP0.58
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 106174302
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-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-benzothiophene-2-carboxamide
CID 114759403
3-amino-4-chloro-N-thiophen-3-yl-1-benzothiophene-2-carboxamide
CID 66354000
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107844908
3-amino-4-chloro-N-[1-(dimethylamino)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 82950351
3-amino-4-chloro-N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106137816
(3-amino-4-chloro-1-benzothiophen-2-yl)methanol
CID 131030958
2,3-dichloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzamide
CID 107844859
2-amino-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 115540629
3-amino-4-chloro-N-(2-methoxyethyl)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 103340529

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide (CID 107855016) is 3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NC(CO)(CO)CO)sc2cccc(Cl)c12.
What is the InChIKey of 3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is PRFDWPVZABSNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c14-7-2-1-3-8-9(7)10(15)11(21-8)12(20)16-13(4-17,5-18)6-19/h1-3,17-19H,4-6,15H2,(H,16,20).
What are the key properties of 3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide?
3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 330.79 g/mol, XLogP of 0.58, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107855016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).