2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one

C35H35FN6O2S — CID 58044013

IUPAC2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCCc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3ccccc23)C1=O
InChIInChI=1S/C35H35FN6O2S/c1-4-25-28(18-23(36)19-30(25)42-12-11-27-26-7-5-6-8-31(26)45-33(27)35(42)44)22-17-29(34(43)40(3)21-22)38-32-10-9-24(20-37-32)41-15-13-39(2)14-16-41/h5-10,17-21H,4,11-16H2,1-3H3,(H,37,38)
InChIKeyGWLRZYOVEJVWDO-UHFFFAOYSA-N
MW622.77 g/mol
LogP6.06
Rot. Bonds6

About 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 58044013) has the molecular formula C35H35FN6O2S and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID58044013
Molecular FormulaC35H35FN6O2S
Molecular Weight622.77 g/mol
Exact Mass622.25
IUPAC Name2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCCc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3ccccc23)C1=O
InChIInChI=1S/C35H35FN6O2S/c1-4-25-28(18-23(36)19-30(25)42-12-11-27-26-7-5-6-8-31(26)45-33(27)35(42)44)22-17-29(34(43)40(3)21-22)38-32-10-9-24(20-37-32)41-15-13-39(2)14-16-41/h5-10,17-21H,4,11-16H2,1-3H3,(H,37,38)
InChIKeyGWLRZYOVEJVWDO-UHFFFAOYSA-N
XLogP6.06
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[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-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 58044013) is 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one is CCc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3ccccc23)C1=O.
What is the InChIKey of 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is GWLRZYOVEJVWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O2S/c1-4-25-28(18-23(36)19-30(25)42-12-11-27-26-7-5-6-8-31(26)45-33(27)35(42)44)22-17-29(34(43)40(3)21-22)38-32-10-9-24(20-37-32)41-15-13-39(2)14-16-41/h5-10,17-21H,4,11-16H2,1-3H3,(H,37,38).
What are the key properties of 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 622.77 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 58044013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).