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

C26H23ClN4OS — CID 11994786

IUPAC6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(CN2CCCC2)cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21
InChIInChI=1S/C26H23ClN4OS/c1-29-21(15-30-10-2-3-11-30)13-18-12-20(8-9-23(18)29)31-16-28-22-14-24(33-25(22)26(31)32)17-4-6-19(27)7-5-17/h4-9,12-14,16H,2-3,10-11,15H2,1H3
InChIKeyMIYQNLFTRRTMNL-UHFFFAOYSA-N
MW475.02 g/mol
LogP5.86
Rot. Bonds4

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

6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 11994786) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID11994786
Molecular FormulaC26H23ClN4OS
Molecular Weight475.02 g/mol
Exact Mass474.13
IUPAC Name6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(CN2CCCC2)cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21
InChIInChI=1S/C26H23ClN4OS/c1-29-21(15-30-10-2-3-11-30)13-18-12-20(8-9-23(18)29)31-16-28-22-14-24(33-25(22)26(31)32)17-4-6-19(27)7-5-17/h4-9,12-14,16H,2-3,10-11,15H2,1H3
InChIKeyMIYQNLFTRRTMNL-UHFFFAOYSA-N
XLogP5.86
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.02
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 11994786) is 6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one is Cn1c(CN2CCCC2)cc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc21.
What is the InChIKey of 6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MIYQNLFTRRTMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4OS/c1-29-21(15-30-10-2-3-11-30)13-18-12-20(8-9-23(18)29)31-16-28-22-14-24(33-25(22)26(31)32)17-4-6-19(27)7-5-17/h4-9,12-14,16H,2-3,10-11,15H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 475.02 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11994786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).