6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one

C27H28ClN3O3S — CID 58980830

IUPAC6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)N1CCCC1
InChIInChI=1S/C27H28ClN3O3S/c1-27(2,30-12-4-5-13-30)16-34-22-11-10-20(14-23(22)33-3)31-17-29-21-15-24(35-25(21)26(31)32)18-6-8-19(28)9-7-18/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3
InChIKeyADDGGQMXFXRHCR-UHFFFAOYSA-N
MW510.06 g/mol
LogP6.03
Rot. Bonds7

About 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 58980830) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID58980830
Molecular FormulaC27H28ClN3O3S
Molecular Weight510.06 g/mol
Exact Mass509.15
IUPAC Name6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)N1CCCC1
InChIInChI=1S/C27H28ClN3O3S/c1-27(2,30-12-4-5-13-30)16-34-22-11-10-20(14-23(22)33-3)31-17-29-21-15-24(35-25(21)26(31)32)18-6-8-19(28)9-7-18/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3
InChIKeyADDGGQMXFXRHCR-UHFFFAOYSA-N
XLogP6.03
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one (CID 58980830) is 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)N1CCCC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ADDGGQMXFXRHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-27(2,30-12-4-5-13-30)16-34-22-11-10-20(14-23(22)33-3)31-17-29-21-15-24(35-25(21)26(31)32)18-6-8-19(28)9-7-18/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 510.06 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58980830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).