6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one

C27H24ClN3OS — CID 11994412

IUPAC6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCC1)=C2
InChIInChI=1S/C27H24ClN3OS/c28-22-8-5-19(6-9-22)25-15-24-26(33-25)27(32)31(17-29-24)23-10-7-20-13-18(3-4-21(20)14-23)16-30-11-1-2-12-30/h5-10,13-15,17H,1-4,11-12,16H2
InChIKeyWUAXCPYYHBPYFR-UHFFFAOYSA-N
MW474.03 g/mol
LogP6.19
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994412) has the molecular formula C27H24ClN3OS and a molecular weight of 474.03 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994412
Molecular FormulaC27H24ClN3OS
Molecular Weight474.03 g/mol
Exact Mass473.13
IUPAC Name6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCC1)=C2
InChIInChI=1S/C27H24ClN3OS/c28-22-8-5-19(6-9-22)25-15-24-26(33-25)27(32)31(17-29-24)23-10-7-20-13-18(3-4-21(20)14-23)16-30-11-1-2-12-30/h5-10,13-15,17H,1-4,11-12,16H2
InChIKeyWUAXCPYYHBPYFR-UHFFFAOYSA-N
XLogP6.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.03
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994412) is 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCC1)=C2.
What is the InChIKey of 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WUAXCPYYHBPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3OS/c28-22-8-5-19(6-9-22)25-15-24-26(33-25)27(32)31(17-29-24)23-10-7-20-13-18(3-4-21(20)14-23)16-30-11-1-2-12-30/h5-10,13-15,17H,1-4,11-12,16H2.
What are the key properties of 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 474.03 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).