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

C21H18N2O3S2 — CID 1005278

IUPAC(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1OC
InChIInChI=1S/C21H18N2O3S2/c1-11-9-13(16-5-4-8-27-16)17-18(22)20(28-21(17)23-11)19(24)12-6-7-14(25-2)15(10-12)26-3/h4-10H,22H2,1-3H3
InChIKeyYWYCTYVHZWHOAQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.16
Rot. Bonds5

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

(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone (PubChem CID 1005278) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone
PubChem CID1005278
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1OC
InChIInChI=1S/C21H18N2O3S2/c1-11-9-13(16-5-4-8-27-16)17-18(22)20(28-21(17)23-11)19(24)12-6-7-14(25-2)15(10-12)26-3/h4-10H,22H2,1-3H3
InChIKeyYWYCTYVHZWHOAQ-UHFFFAOYSA-N
XLogP5.16
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of (3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone (CID 1005278) is (3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for (3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for (3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1OC.
What is the InChIKey of (3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone?
The InChIKey is YWYCTYVHZWHOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-11-9-13(16-5-4-8-27-16)17-18(22)20(28-21(17)23-11)19(24)12-6-7-14(25-2)15(10-12)26-3/h4-10H,22H2,1-3H3.
What are the key properties of (3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone?
(3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone has a molecular weight of 410.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 1005278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).