4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one

C31H26F2N4O3S2 — CID 169134307

IUPAC4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccn(C)c(=O)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)sc2C1
InChIInChI=1S/C31H26F2N4O3S2/c1-5-24(38)37-10-7-21-23(15-37)42-31(34-21)29-27(26-20(33)13-18(32)14-22(26)40-16(2)3)30-19(8-11-41-30)28(35-29)17-6-9-36(4)25(39)12-17/h5-6,8-9,11-14,16H,1,7,10,15H2,2-4H3
InChIKeyCXBVJVPMUMOVAD-UHFFFAOYSA-N
MW604.70 g/mol
LogP6.59
Rot. Bonds6

About 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one

4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (PubChem CID 169134307) has the molecular formula C31H26F2N4O3S2 and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
PubChem CID169134307
Molecular FormulaC31H26F2N4O3S2
Molecular Weight604.70 g/mol
Exact Mass604.14
IUPAC Name4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccn(C)c(=O)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)sc2C1
InChIInChI=1S/C31H26F2N4O3S2/c1-5-24(38)37-10-7-21-23(15-37)42-31(34-21)29-27(26-20(33)13-18(32)14-22(26)40-16(2)3)30-19(8-11-41-30)28(35-29)17-6-9-36(4)25(39)12-17/h5-6,8-9,11-14,16H,1,7,10,15H2,2-4H3
InChIKeyCXBVJVPMUMOVAD-UHFFFAOYSA-N
XLogP6.59
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one (CID 169134307) is 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is C=CC(=O)N1CCc2nc(-c3nc(-c4ccn(C)c(=O)c4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)sc2C1.
What is the InChIKey of 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
The InChIKey is CXBVJVPMUMOVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O3S2/c1-5-24(38)37-10-7-21-23(15-37)42-31(34-21)29-27(26-20(33)13-18(32)14-22(26)40-16(2)3)30-19(8-11-41-30)28(35-29)17-6-9-36(4)25(39)12-17/h5-6,8-9,11-14,16H,1,7,10,15H2,2-4H3.
What are the key properties of 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one?
4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one has a molecular weight of 604.70 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-6-(5-prop-2-enoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thieno[3,2-c]pyridin-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 169134307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).