6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H18ClN3O3S — CID 52900694

IUPAC6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C19H18ClN3O3S/c1-11-14-16(24)21-10-22-17(14)27-15(11)18(25)23-8-6-19(26,7-9-23)12-2-4-13(20)5-3-12/h2-5,10,26H,6-9H2,1H3,(H,21,22,24)
InChIKeyCPBLIVOXGQCWQN-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.07
Rot. Bonds2

About 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 52900694) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID52900694
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)sc2nc[nH]c(=O)c12
InChIInChI=1S/C19H18ClN3O3S/c1-11-14-16(24)21-10-22-17(14)27-15(11)18(25)23-8-6-19(26,7-9-23)12-2-4-13(20)5-3-12/h2-5,10,26H,6-9H2,1H3,(H,21,22,24)
InChIKeyCPBLIVOXGQCWQN-UHFFFAOYSA-N
XLogP3.07
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 52900694) is 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)sc2nc[nH]c(=O)c12.
What is the InChIKey of 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CPBLIVOXGQCWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-11-14-16(24)21-10-22-17(14)27-15(11)18(25)23-8-6-19(26,7-9-23)12-2-4-13(20)5-3-12/h2-5,10,26H,6-9H2,1H3,(H,21,22,24).
What are the key properties of 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 403.89 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 52900694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).