2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H23ClN4O2S2 — CID 16510031

IUPAC2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Sc3nc4ccc(Cl)cc4c(=O)n3CC(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C22H23ClN4O2S2/c1-10(2)9-27-21(29)15-8-14(23)6-7-16(15)24-22(27)31-13(5)18-25-19(28)17-11(3)12(4)30-20(17)26-18/h6-8,10,13H,9H2,1-5H3,(H,25,26,28)
InChIKeyNEPRFFBQBHKESB-UHFFFAOYSA-N
MW475.04 g/mol
LogP5.47
Rot. Bonds5

About 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16510031) has the molecular formula C22H23ClN4O2S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16510031
Molecular FormulaC22H23ClN4O2S2
Molecular Weight475.04 g/mol
Exact Mass474.10
IUPAC Name2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C(C)Sc3nc4ccc(Cl)cc4c(=O)n3CC(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C22H23ClN4O2S2/c1-10(2)9-27-21(29)15-8-14(23)6-7-16(15)24-22(27)31-13(5)18-25-19(28)17-11(3)12(4)30-20(17)26-18/h6-8,10,13H,9H2,1-5H3,(H,25,26,28)
InChIKeyNEPRFFBQBHKESB-UHFFFAOYSA-N
XLogP5.47
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 16510031) is 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C(C)Sc3nc4ccc(Cl)cc4c(=O)n3CC(C)C)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NEPRFFBQBHKESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S2/c1-10(2)9-27-21(29)15-8-14(23)6-7-16(15)24-22(27)31-13(5)18-25-19(28)17-11(3)12(4)30-20(17)26-18/h6-8,10,13H,9H2,1-5H3,(H,25,26,28).
What are the key properties of 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 475.04 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16510031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).