2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

C18H18ClN5OS3 — CID 122624309

IUPAC2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(Cl)n3C)c2c1N
InChIInChI=1S/C18H18ClN5OS3/c1-3-4-7-28(25)17-14(20)13-10(12-9-22-18(19)24(12)2)8-11(23-16(13)27-17)15-21-5-6-26-15/h5-6,8-9H,3-4,7,20H2,1-2H3
InChIKeyMPEVGECWZKXJEM-UHFFFAOYSA-N
MW452.03 g/mol
LogP4.96
Rot. Bonds6

About 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine

2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (PubChem CID 122624309) has the molecular formula C18H18ClN5OS3 and a molecular weight of 452.03 g/mol. Its IUPAC name is 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
PubChem CID122624309
Molecular FormulaC18H18ClN5OS3
Molecular Weight452.03 g/mol
Exact Mass451.04
IUPAC Name2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(Cl)n3C)c2c1N
InChIInChI=1S/C18H18ClN5OS3/c1-3-4-7-28(25)17-14(20)13-10(12-9-22-18(19)24(12)2)8-11(23-16(13)27-17)15-21-5-6-26-15/h5-6,8-9H,3-4,7,20H2,1-2H3
InChIKeyMPEVGECWZKXJEM-UHFFFAOYSA-N
XLogP4.96
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.03
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine (CID 122624309) is 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(Cl)n3C)c2c1N.
What is the InChIKey of 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is MPEVGECWZKXJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS3/c1-3-4-7-28(25)17-14(20)13-10(12-9-22-18(19)24(12)2)8-11(23-16(13)27-17)15-21-5-6-26-15/h5-6,8-9H,3-4,7,20H2,1-2H3.
What are the key properties of 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine?
2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 452.03 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-4-(2-chloro-3-methylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 122624309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).