6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one

C27H26ClN3OS — CID 11994913

IUPAC6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCC1)C2
InChIInChI=1S/C27H26ClN3OS/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/h5-10,14-15,17-18H,1-4,11-13,16H2
InChIKeyLCFDTYGDUUJULJ-UHFFFAOYSA-N
MW476.05 g/mol
LogP5.97
Rot. Bonds4

About 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one

6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994913) has the molecular formula C27H26ClN3OS and a molecular weight of 476.05 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994913
Molecular FormulaC27H26ClN3OS
Molecular Weight476.05 g/mol
Exact Mass475.15
IUPAC Name6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)CCC(CN1CCCC1)C2
InChIInChI=1S/C27H26ClN3OS/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/h5-10,14-15,17-18H,1-4,11-13,16H2
InChIKeyLCFDTYGDUUJULJ-UHFFFAOYSA-N
XLogP5.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.05
LogP ≤ 55.97
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)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994913) is 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-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)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is LCFDTYGDUUJULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3OS/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/h5-10,14-15,17-18H,1-4,11-13,16H2.
What are the key properties of 6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[6-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 476.05 g/mol, XLogP of 5.97, 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)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).