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

C35H38FN5O2S — CID 58044036

IUPAC2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCCc1c(-c2cc(Nc3ccc(C4CN(CC)C4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C35H38FN5O2S/c1-4-25-28(15-24(36)16-30(25)41-13-12-27-26-8-6-7-9-31(26)44-33(27)35(41)43)22-14-29(34(42)39(3)18-22)38-32-11-10-21(17-37-32)23-19-40(5-2)20-23/h10-11,14-18,23H,4-9,12-13,19-20H2,1-3H3,(H,37,38)
InChIKeyDCLIAIHOICBZSM-UHFFFAOYSA-N
MW611.79 g/mol
LogP6.45
Rot. Bonds7

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

2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58044036) has the molecular formula C35H38FN5O2S and a molecular weight of 611.79 g/mol. Its IUPAC name is 2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58044036
Molecular FormulaC35H38FN5O2S
Molecular Weight611.79 g/mol
Exact Mass611.27
IUPAC Name2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCCc1c(-c2cc(Nc3ccc(C4CN(CC)C4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C35H38FN5O2S/c1-4-25-28(15-24(36)16-30(25)41-13-12-27-26-8-6-7-9-31(26)44-33(27)35(41)43)22-14-29(34(42)39(3)18-22)38-32-11-10-21(17-37-32)23-19-40(5-2)20-23/h10-11,14-18,23H,4-9,12-13,19-20H2,1-3H3,(H,37,38)
InChIKeyDCLIAIHOICBZSM-UHFFFAOYSA-N
XLogP6.45
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-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-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58044036) is 2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CCc1c(-c2cc(Nc3ccc(C4CN(CC)C4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.
What is the InChIKey of 2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is DCLIAIHOICBZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O2S/c1-4-25-28(15-24(36)16-30(25)41-13-12-27-26-8-6-7-9-31(26)44-33(27)35(41)43)22-14-29(34(42)39(3)18-22)38-32-11-10-21(17-37-32)23-19-40(5-2)20-23/h10-11,14-18,23H,4-9,12-13,19-20H2,1-3H3,(H,37,38).
What are the key properties of 2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 611.79 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58044036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).