2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide

C19H20N6O3S3 — CID 118059053

IUPAC2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide
SMILESCOCCS(=O)c1sc2nc(-c3ncc(C(N)=O)s3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H20N6O3S3/c1-9-22-7-12(25(9)2)10-6-11(17-23-8-13(29-17)16(21)26)24-18-14(10)15(20)19(30-18)31(27)5-4-28-3/h6-8H,4-5,20H2,1-3H3,(H2,21,26)
InChIKeyUDWISMMRSMUYCD-UHFFFAOYSA-N
MW476.61 g/mol
LogP2.56
Rot. Bonds7

About 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide

2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide (PubChem CID 118059053) has the molecular formula C19H20N6O3S3 and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide
PubChem CID118059053
Molecular FormulaC19H20N6O3S3
Molecular Weight476.61 g/mol
Exact Mass476.08
IUPAC Name2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide
SMILESCOCCS(=O)c1sc2nc(-c3ncc(C(N)=O)s3)cc(-c3cnc(C)n3C)c2c1N
InChIInChI=1S/C19H20N6O3S3/c1-9-22-7-12(25(9)2)10-6-11(17-23-8-13(29-17)16(21)26)24-18-14(10)15(20)19(30-18)31(27)5-4-28-3/h6-8H,4-5,20H2,1-3H3,(H2,21,26)
InChIKeyUDWISMMRSMUYCD-UHFFFAOYSA-N
XLogP2.56
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide (CID 118059053) is 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide is COCCS(=O)c1sc2nc(-c3ncc(C(N)=O)s3)cc(-c3cnc(C)n3C)c2c1N.
What is the InChIKey of 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is UDWISMMRSMUYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S3/c1-9-22-7-12(25(9)2)10-6-11(17-23-8-13(29-17)16(21)26)24-18-14(10)15(20)19(30-18)31(27)5-4-28-3/h6-8H,4-5,20H2,1-3H3,(H2,21,26).
What are the key properties of 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide?
2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-(2,3-dimethylimidazol-4-yl)-2-(2-methoxyethylsulfinyl)thieno[2,3-b]pyridin-6-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118059053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).