1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one

C30H29FN2O3S — CID 58474760

IUPAC1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCCC5)cc4)sc23)c(F)c1
InChIInChI=1S/C30H29FN2O3S/c1-19(2)15-23(34)16-20-5-10-26(24(31)17-20)36-27-11-12-32-25-18-28(37-29(25)27)21-6-8-22(9-7-21)30(35)33-13-3-4-14-33/h5-12,17-19H,3-4,13-16H2,1-2H3
InChIKeyXUNCDZXRDYTVRC-UHFFFAOYSA-N
MW516.64 g/mol
LogP7.29
Rot. Bonds8

About 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one

1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (PubChem CID 58474760) has the molecular formula C30H29FN2O3S and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
PubChem CID58474760
Molecular FormulaC30H29FN2O3S
Molecular Weight516.64 g/mol
Exact Mass516.19
IUPAC Name1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCCC5)cc4)sc23)c(F)c1
InChIInChI=1S/C30H29FN2O3S/c1-19(2)15-23(34)16-20-5-10-26(24(31)17-20)36-27-11-12-32-25-18-28(37-29(25)27)21-6-8-22(9-7-21)30(35)33-13-3-4-14-33/h5-12,17-19H,3-4,13-16H2,1-2H3
InChIKeyXUNCDZXRDYTVRC-UHFFFAOYSA-N
XLogP7.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
The IUPAC name of 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (CID 58474760) is 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
The canonical SMILES for 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one is CC(C)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCCC5)cc4)sc23)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
The InChIKey is XUNCDZXRDYTVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O3S/c1-19(2)15-23(34)16-20-5-10-26(24(31)17-20)36-27-11-12-32-25-18-28(37-29(25)27)21-6-8-22(9-7-21)30(35)33-13-3-4-14-33/h5-12,17-19H,3-4,13-16H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one has a molecular weight of 516.64 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one is sourced from PubChem (CID 58474760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).