5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide

C14H18N2O3S — CID 168597134

IUPAC5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(NCC(O)CO)ccc2s1
InChIInChI=1S/C14H18N2O3S/c1-16(2)14(19)13-6-9-5-10(3-4-12(9)20-13)15-7-11(18)8-17/h3-6,11,15,17-18H,7-8H2,1-2H3
InChIKeyPLJJOYLRZKLGQZ-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.37
Rot. Bonds5

About 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide

5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 168597134) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID168597134
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2cc(NCC(O)CO)ccc2s1
InChIInChI=1S/C14H18N2O3S/c1-16(2)14(19)13-6-9-5-10(3-4-12(9)20-13)15-7-11(18)8-17/h3-6,11,15,17-18H,7-8H2,1-2H3
InChIKeyPLJJOYLRZKLGQZ-UHFFFAOYSA-N
XLogP1.37
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 168597134) is 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1cc2cc(NCC(O)CO)ccc2s1.
What is the InChIKey of 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is PLJJOYLRZKLGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-16(2)14(19)13-6-9-5-10(3-4-12(9)20-13)15-7-11(18)8-17/h3-6,11,15,17-18H,7-8H2,1-2H3.
What are the key properties of 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide?
5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylamino)-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 168597134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).