5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride

C19H28ClN3O4S2 — CID 71082906

IUPAC5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride
SMILESCCc1cc(-c2ccc(S(=O)(=O)NCCN3CCC[C@@H]3CO)s2)c(C)[nH]c1=O.Cl
InChIInChI=1S/C19H27N3O4S2.ClH/c1-3-14-11-16(13(2)21-19(14)24)17-6-7-18(27-17)28(25,26)20-8-10-22-9-4-5-15(22)12-23;/h6-7,11,15,20,23H,3-5,8-10,12H2,1-2H3,(H,21,24);1H/t15-;/m1./s1
InChIKeyXGBJZVQMWUUBFM-XFULWGLBSA-N
MW462.04 g/mol
LogP2.13
Rot. Bonds8

About 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride

5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 71082906) has the molecular formula C19H28ClN3O4S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID71082906
Molecular FormulaC19H28ClN3O4S2
Molecular Weight462.04 g/mol
Exact Mass461.12
IUPAC Name5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride
SMILESCCc1cc(-c2ccc(S(=O)(=O)NCCN3CCC[C@@H]3CO)s2)c(C)[nH]c1=O.Cl
InChIInChI=1S/C19H27N3O4S2.ClH/c1-3-14-11-16(13(2)21-19(14)24)17-6-7-18(27-17)28(25,26)20-8-10-22-9-4-5-15(22)12-23;/h6-7,11,15,20,23H,3-5,8-10,12H2,1-2H3,(H,21,24);1H/t15-;/m1./s1
InChIKeyXGBJZVQMWUUBFM-XFULWGLBSA-N
XLogP2.13
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride (CID 71082906) is 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride is CCc1cc(-c2ccc(S(=O)(=O)NCCN3CCC[C@@H]3CO)s2)c(C)[nH]c1=O.Cl.
What is the InChIKey of 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is XGBJZVQMWUUBFM-XFULWGLBSA-N. The full InChI is InChI=1S/C19H27N3O4S2.ClH/c1-3-14-11-16(13(2)21-19(14)24)17-6-7-18(27-17)28(25,26)20-8-10-22-9-4-5-15(22)12-23;/h6-7,11,15,20,23H,3-5,8-10,12H2,1-2H3,(H,21,24);1H/t15-;/m1./s1.
What are the key properties of 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride?
5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 462.04 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 71082906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).