(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone

C25H22N4OS — CID 11841101

IUPAC(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESCc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccccc4)CC3c3ccccc3)sc2n1
InChIInChI=1S/C25H22N4OS/c1-15-13-16(2)27-24-21(15)22(26)23(31-24)25(30)29-20(18-11-7-4-8-12-18)14-19(28-29)17-9-5-3-6-10-17/h3-13,20H,14,26H2,1-2H3
InChIKeyZGZRHULQPVAFQT-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.49
Rot. Bonds3

About (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone

(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone (PubChem CID 11841101) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone.

Molecular Properties

Compound Name(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone
PubChem CID11841101
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone
SMILESCc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccccc4)CC3c3ccccc3)sc2n1
InChIInChI=1S/C25H22N4OS/c1-15-13-16(2)27-24-21(15)22(26)23(31-24)25(30)29-20(18-11-7-4-8-12-18)14-19(28-29)17-9-5-3-6-10-17/h3-13,20H,14,26H2,1-2H3
InChIKeyZGZRHULQPVAFQT-UHFFFAOYSA-N
XLogP5.49
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone?
The IUPAC name of (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone (CID 11841101) is (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone.
What is the SMILES notation for (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone?
The canonical SMILES for (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone is Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccccc4)CC3c3ccccc3)sc2n1.
What is the InChIKey of (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone?
The InChIKey is ZGZRHULQPVAFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-15-13-16(2)27-24-21(15)22(26)23(31-24)25(30)29-20(18-11-7-4-8-12-18)14-19(28-29)17-9-5-3-6-10-17/h3-13,20H,14,26H2,1-2H3.
What are the key properties of (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone?
(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone has a molecular weight of 426.55 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanone is sourced from PubChem (CID 11841101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).