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

C33H34FN5O4S — CID 67016351

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C33H34FN5O4S/c1-37-18-20(14-27(32(37)41)36-30-7-6-22(17-35-30)38-10-12-43-13-11-38)25-15-21(34)16-28(26(25)19-40)39-9-8-24-23-4-2-3-5-29(23)44-31(24)33(39)42/h6-7,14-18,40H,2-5,8-13,19H2,1H3,(H,35,36)
InChIKeyGZRXIYDHRQIVER-UHFFFAOYSA-N
MW615.73 g/mol
LogP4.80
Rot. Bonds6

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

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 67016351) has the molecular formula C33H34FN5O4S and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID67016351
Molecular FormulaC33H34FN5O4S
Molecular Weight615.73 g/mol
Exact Mass615.23
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIInChI=1S/C33H34FN5O4S/c1-37-18-20(14-27(32(37)41)36-30-7-6-22(17-35-30)38-10-12-43-13-11-38)25-15-21(34)16-28(26(25)19-40)39-9-8-24-23-4-2-3-5-29(23)44-31(24)33(39)42/h6-7,14-18,40H,2-5,8-13,19H2,1H3,(H,35,36)
InChIKeyGZRXIYDHRQIVER-UHFFFAOYSA-N
XLogP4.80
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]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-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 67016351) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is Cn1cc(-c2cc(F)cc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is GZRXIYDHRQIVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O4S/c1-37-18-20(14-27(32(37)41)36-30-7-6-22(17-35-30)38-10-12-43-13-11-38)25-15-21(34)16-28(26(25)19-40)39-9-8-24-23-4-2-3-5-29(23)44-31(24)33(39)42/h6-7,14-18,40H,2-5,8-13,19H2,1H3,(H,35,36).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 615.73 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 67016351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).