(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone

C25H23N3O3S — CID 42648257

IUPAC(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc4c(c(-c5ccncc5)c3c2N)CCCC4)cc1OC
InChIInChI=1S/C25H23N3O3S/c1-30-18-8-7-15(13-19(18)31-2)23(29)24-22(26)21-20(14-9-11-27-12-10-14)16-5-3-4-6-17(16)28-25(21)32-24/h7-13H,3-6,26H2,1-2H3
InChIKeyWIIVQAYKJKKVGY-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.07
Rot. Bonds5

About (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone

(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone (PubChem CID 42648257) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone
PubChem CID42648257
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc4c(c(-c5ccncc5)c3c2N)CCCC4)cc1OC
InChIInChI=1S/C25H23N3O3S/c1-30-18-8-7-15(13-19(18)31-2)23(29)24-22(26)21-20(14-9-11-27-12-10-14)16-5-3-4-6-17(16)28-25(21)32-24/h7-13H,3-6,26H2,1-2H3
InChIKeyWIIVQAYKJKKVGY-UHFFFAOYSA-N
XLogP5.07
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone (CID 42648257) is (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2sc3nc4c(c(-c5ccncc5)c3c2N)CCCC4)cc1OC.
What is the InChIKey of (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone?
The InChIKey is WIIVQAYKJKKVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-30-18-8-7-15(13-19(18)31-2)23(29)24-22(26)21-20(14-9-11-27-12-10-14)16-5-3-4-6-17(16)28-25(21)32-24/h7-13H,3-6,26H2,1-2H3.
What are the key properties of (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone?
(3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone has a molecular weight of 445.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-pyridin-4-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 42648257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).