1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

C31H26F2N4O2S2 — CID 169134220

IUPAC1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ncc(-c3nc(-c4cnc(C)s4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C31H26F2N4O2S2/c1-5-26(38)37-8-6-23-19(15-37)10-18(13-35-23)29-28(27-22(33)11-20(32)12-24(27)39-16(2)3)31-21(7-9-40-31)30(36-29)25-14-34-17(4)41-25/h5,7,9-14,16H,1,6,8,15H2,2-4H3
InChIKeyVNCCNWBZPHYTPC-UHFFFAOYSA-N
MW588.71 g/mol
LogP7.59
Rot. Bonds6

About 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one

1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (PubChem CID 169134220) has the molecular formula C31H26F2N4O2S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
PubChem CID169134220
Molecular FormulaC31H26F2N4O2S2
Molecular Weight588.71 g/mol
Exact Mass588.15
IUPAC Name1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ncc(-c3nc(-c4cnc(C)s4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1
InChIInChI=1S/C31H26F2N4O2S2/c1-5-26(38)37-8-6-23-19(15-37)10-18(13-35-23)29-28(27-22(33)11-20(32)12-24(27)39-16(2)3)31-21(7-9-40-31)30(36-29)25-14-34-17(4)41-25/h5,7,9-14,16H,1,6,8,15H2,2-4H3
InChIKeyVNCCNWBZPHYTPC-UHFFFAOYSA-N
XLogP7.59
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one (CID 169134220) is 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ncc(-c3nc(-c4cnc(C)s4)c4ccsc4c3-c3c(F)cc(F)cc3OC(C)C)cc2C1.
What is the InChIKey of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
The InChIKey is VNCCNWBZPHYTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O2S2/c1-5-26(38)37-8-6-23-19(15-37)10-18(13-35-23)29-28(27-22(33)11-20(32)12-24(27)39-16(2)3)31-21(7-9-40-31)30(36-29)25-14-34-17(4)41-25/h5,7,9-14,16H,1,6,8,15H2,2-4H3.
What are the key properties of 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one?
1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one has a molecular weight of 588.71 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(2-methyl-1,3-thiazol-5-yl)thieno[3,2-c]pyridin-6-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169134220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).