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

C28H23N3O4S — CID 155810424

IUPAC[3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(-c4cccnc4)cc(-c4ccc(OC)c(OC)c4)c3c2N)cc1
InChIInChI=1S/C28H23N3O4S/c1-33-19-9-6-16(7-10-19)26(32)27-25(29)24-20(17-8-11-22(34-2)23(13-17)35-3)14-21(31-28(24)36-27)18-5-4-12-30-15-18/h4-15H,29H2,1-3H3
InChIKeyPMLODSLLVCPEFO-UHFFFAOYSA-N
MW497.58 g/mol
LogP5.86
Rot. Bonds7

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

[3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 155810424) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is [3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone
PubChem CID155810424
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC Name[3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(-c4cccnc4)cc(-c4ccc(OC)c(OC)c4)c3c2N)cc1
InChIInChI=1S/C28H23N3O4S/c1-33-19-9-6-16(7-10-19)26(32)27-25(29)24-20(17-8-11-22(34-2)23(13-17)35-3)14-21(31-28(24)36-27)18-5-4-12-30-15-18/h4-15H,29H2,1-3H3
InChIKeyPMLODSLLVCPEFO-UHFFFAOYSA-N
XLogP5.86
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone (CID 155810424) is [3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2sc3nc(-c4cccnc4)cc(-c4ccc(OC)c(OC)c4)c3c2N)cc1.
What is the InChIKey of [3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is PMLODSLLVCPEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-33-19-9-6-16(7-10-19)26(32)27-25(29)24-20(17-8-11-22(34-2)23(13-17)35-3)14-21(31-28(24)36-27)18-5-4-12-30-15-18/h4-15H,29H2,1-3H3.
What are the key properties of [3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone?
[3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 497.58 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,4-dimethoxyphenyl)-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 155810424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).