1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one

C27H26FNO3S — CID 123343395

IUPAC1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCCCc1c(C(=O)CCc2ccc(F)cc2)sc2nc(-c3ccc(OC)c(OC)c3)ccc12
InChIInChI=1S/C27H26FNO3S/c1-4-5-20-21-12-13-22(18-9-15-24(31-2)25(16-18)32-3)29-27(21)33-26(20)23(30)14-8-17-6-10-19(28)11-7-17/h6-7,9-13,15-16H,4-5,8,14H2,1-3H3
InChIKeyQRSNPLFZJLQFEB-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.89
Rot. Bonds9

About 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one

1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 123343395) has the molecular formula C27H26FNO3S and a molecular weight of 463.57 g/mol. Its IUPAC name is 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID123343395
Molecular FormulaC27H26FNO3S
Molecular Weight463.57 g/mol
Exact Mass463.16
IUPAC Name1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCCCc1c(C(=O)CCc2ccc(F)cc2)sc2nc(-c3ccc(OC)c(OC)c3)ccc12
InChIInChI=1S/C27H26FNO3S/c1-4-5-20-21-12-13-22(18-9-15-24(31-2)25(16-18)32-3)29-27(21)33-26(20)23(30)14-8-17-6-10-19(28)11-7-17/h6-7,9-13,15-16H,4-5,8,14H2,1-3H3
InChIKeyQRSNPLFZJLQFEB-UHFFFAOYSA-N
XLogP6.89
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one (CID 123343395) is 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one is CCCc1c(C(=O)CCc2ccc(F)cc2)sc2nc(-c3ccc(OC)c(OC)c3)ccc12.
What is the InChIKey of 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is QRSNPLFZJLQFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3S/c1-4-5-20-21-12-13-22(18-9-15-24(31-2)25(16-18)32-3)29-27(21)33-26(20)23(30)14-8-17-6-10-19(28)11-7-17/h6-7,9-13,15-16H,4-5,8,14H2,1-3H3.
What are the key properties of 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one?
1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 463.57 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-dimethoxyphenyl)-3-propylthieno[2,3-b]pyridin-2-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 123343395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).