2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C30H34N6O4S — CID 58044234

IUPAC2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1nc(Nc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)nn(C)c2=O)cc1C(C)(C)O
InChIInChI=1S/C30H34N6O4S/c1-30(2,40)25-15-26(33-34(25)3)31-22-14-21(32-35(4)28(22)38)17-9-7-10-23(20(17)16-37)36-13-12-19-18-8-5-6-11-24(18)41-27(19)29(36)39/h7,9-10,14-15,37,40H,5-6,8,11-13,16H2,1-4H3,(H,31,33)
InChIKeyPBLCXTUMLAMKLQ-UHFFFAOYSA-N
MW574.71 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58044234) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58044234
Molecular FormulaC30H34N6O4S
Molecular Weight574.71 g/mol
Exact Mass574.24
IUPAC Name2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1nc(Nc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)nn(C)c2=O)cc1C(C)(C)O
InChIInChI=1S/C30H34N6O4S/c1-30(2,40)25-15-26(33-34(25)3)31-22-14-21(32-35(4)28(22)38)17-9-7-10-23(20(17)16-37)36-13-12-19-18-8-5-6-11-24(18)41-27(19)29(36)39/h7,9-10,14-15,37,40H,5-6,8,11-13,16H2,1-4H3,(H,31,33)
InChIKeyPBLCXTUMLAMKLQ-UHFFFAOYSA-N
XLogP3.79
TPSA125.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]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-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58044234) is 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is Cn1nc(Nc2cc(-c3cccc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)nn(C)c2=O)cc1C(C)(C)O.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is PBLCXTUMLAMKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-30(2,40)25-15-26(33-34(25)3)31-22-14-21(32-35(4)28(22)38)17-9-7-10-23(20(17)16-37)36-13-12-19-18-8-5-6-11-24(18)41-27(19)29(36)39/h7,9-10,14-15,37,40H,5-6,8,11-13,16H2,1-4H3,(H,31,33).
What are the key properties of 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 574.71 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58044234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).