[3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone

C28H21FN2O3S — CID 4010912

IUPAC[3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(F)cc4)c3c2N)cc1OC
InChIInChI=1S/C28H21FN2O3S/c1-33-22-13-10-18(14-23(22)34-2)26(32)27-25(30)24-20(16-8-11-19(29)12-9-16)15-21(31-28(24)35-27)17-6-4-3-5-7-17/h3-15H,30H2,1-2H3
InChIKeyWYWGENGPOOHIKT-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.60
Rot. Bonds6

About [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone

[3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 4010912) has the molecular formula C28H21FN2O3S and a molecular weight of 484.55 g/mol. Its IUPAC name is [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID4010912
Molecular FormulaC28H21FN2O3S
Molecular Weight484.55 g/mol
Exact Mass484.13
IUPAC Name[3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(F)cc4)c3c2N)cc1OC
InChIInChI=1S/C28H21FN2O3S/c1-33-22-13-10-18(14-23(22)34-2)26(32)27-25(30)24-20(16-8-11-19(29)12-9-16)15-21(31-28(24)35-27)17-6-4-3-5-7-17/h3-15H,30H2,1-2H3
InChIKeyWYWGENGPOOHIKT-UHFFFAOYSA-N
XLogP6.60
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone (CID 4010912) is [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2sc3nc(-c4ccccc4)cc(-c4ccc(F)cc4)c3c2N)cc1OC.
What is the InChIKey of [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is WYWGENGPOOHIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O3S/c1-33-22-13-10-18(14-23(22)34-2)26(32)27-25(30)24-20(16-8-11-19(29)12-9-16)15-21(31-28(24)35-27)17-6-4-3-5-7-17/h3-15H,30H2,1-2H3.
What are the key properties of [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone?
[3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 484.55 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(4-fluorophenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 4010912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).