2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C33H38N4O4S — CID 123162206

IUPAC2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCCc1c(Nc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)cc(COC)n1C
InChIInChI=1S/C33H38N4O4S/c1-5-28-26(16-21(19-41-4)36(28)3)34-27-15-20(17-35(2)32(27)39)22-10-8-11-29(25(22)18-38)37-14-13-24-23-9-6-7-12-30(23)42-31(24)33(37)40/h8,10-11,15-17,34,38H,5-7,9,12-14,18-19H2,1-4H3
InChIKeyMCGBPTRXTNDNTJ-UHFFFAOYSA-N
MW586.76 g/mol
LogP5.48
Rot. Bonds8

About 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 123162206) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID123162206
Molecular FormulaC33H38N4O4S
Molecular Weight586.76 g/mol
Exact Mass586.26
IUPAC Name2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCCc1c(Nc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)cc(COC)n1C
InChIInChI=1S/C33H38N4O4S/c1-5-28-26(16-21(19-41-4)36(28)3)34-27-15-20(17-35(2)32(27)39)22-10-8-11-29(25(22)18-38)37-14-13-24-23-9-6-7-12-30(23)42-31(24)33(37)40/h8,10-11,15-17,34,38H,5-7,9,12-14,18-19H2,1-4H3
InChIKeyMCGBPTRXTNDNTJ-UHFFFAOYSA-N
XLogP5.48
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 123162206) is 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CCc1c(Nc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)cc(COC)n1C.
What is the InChIKey of 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is MCGBPTRXTNDNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-5-28-26(16-21(19-41-4)36(28)3)34-27-15-20(17-35(2)32(27)39)22-10-8-11-29(25(22)18-38)37-14-13-24-23-9-6-7-12-30(23)42-31(24)33(37)40/h8,10-11,15-17,34,38H,5-7,9,12-14,18-19H2,1-4H3.
What are the key properties of 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 586.76 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[2-ethyl-5-(methoxymethyl)-1-methylpyrrol-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 123162206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).