6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine

C18H17N5OS3 — CID 135388054

IUPAC6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)nc(-c3cccnc3)c2c1N
InChIInChI=1S/C18H17N5OS3/c1-2-3-9-27(24)18-13(19)12-14(11-5-4-6-20-10-11)22-15(23-16(12)26-18)17-21-7-8-25-17/h4-8,10H,2-3,9,19H2,1H3
InChIKeyMFSXQUSJBRXDKP-UHFFFAOYSA-N
MW415.57 g/mol
LogP4.37
Rot. Bonds6

About 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine

6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine (PubChem CID 135388054) has the molecular formula C18H17N5OS3 and a molecular weight of 415.57 g/mol. Its IUPAC name is 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
PubChem CID135388054
Molecular FormulaC18H17N5OS3
Molecular Weight415.57 g/mol
Exact Mass415.06
IUPAC Name6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)nc(-c3cccnc3)c2c1N
InChIInChI=1S/C18H17N5OS3/c1-2-3-9-27(24)18-13(19)12-14(11-5-4-6-20-10-11)22-15(23-16(12)26-18)17-21-7-8-25-17/h4-8,10H,2-3,9,19H2,1H3
InChIKeyMFSXQUSJBRXDKP-UHFFFAOYSA-N
XLogP4.37
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine (CID 135388054) is 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine is CCCCS(=O)c1sc2nc(-c3nccs3)nc(-c3cccnc3)c2c1N.
What is the InChIKey of 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?
The InChIKey is MFSXQUSJBRXDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS3/c1-2-3-9-27(24)18-13(19)12-14(11-5-4-6-20-10-11)22-15(23-16(12)26-18)17-21-7-8-25-17/h4-8,10H,2-3,9,19H2,1H3.
What are the key properties of 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine?
6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine has a molecular weight of 415.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfinyl-4-pyridin-3-yl-2-(1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 135388054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).