6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one

C25H22ClN5OS — CID 58696522

IUPAC6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)ncn2CCN1CCCC1
InChIInChI=1S/C25H22ClN5OS/c26-18-5-3-17(4-6-18)23-14-21-24(33-23)25(32)31(16-28-21)19-7-8-22-20(13-19)27-15-30(22)12-11-29-9-1-2-10-29/h3-8,13-16H,1-2,9-12H2
InChIKeyYBYHXBZAMVTRQP-UHFFFAOYSA-N
MW476.01 g/mol
LogP5.21
Rot. Bonds5

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

6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 58696522) has the molecular formula C25H22ClN5OS and a molecular weight of 476.01 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
PubChem CID58696522
Molecular FormulaC25H22ClN5OS
Molecular Weight476.01 g/mol
Exact Mass475.12
IUPAC Name6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)ncn2CCN1CCCC1
InChIInChI=1S/C25H22ClN5OS/c26-18-5-3-17(4-6-18)23-14-21-24(33-23)25(32)31(16-28-21)19-7-8-22-20(13-19)27-15-30(22)12-11-29-9-1-2-10-29/h3-8,13-16H,1-2,9-12H2
InChIKeyYBYHXBZAMVTRQP-UHFFFAOYSA-N
XLogP5.21
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.01
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 44533022
6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696538
6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 44533016
6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 44533021
(Z)-but-2-enedioic acid;6-(4-chlorophenyl)-3-[2-(pyrrolidin-1-ylmethyl)-1-benzofuran-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 11994783
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
6-(4-chlorophenyl)-3-[6-[(dimethylamino)methyl]naphthalen-2-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696521
3-[4-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 24969323
5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 58980842
6-(4-chlorophenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16719281
6-(4-chlorophenyl)-3-[2-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]thieno[3,2-d]pyrimidin-4-one
CID 11994136
3-[3-chloro-4-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]phenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 70983515

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one (CID 58696522) is 6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2c(c1)ncn2CCN1CCCC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YBYHXBZAMVTRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5OS/c26-18-5-3-17(4-6-18)23-14-21-24(33-23)25(32)31(16-28-21)19-7-8-22-20(13-19)27-15-30(22)12-11-29-9-1-2-10-29/h3-8,13-16H,1-2,9-12H2.
What are the key properties of 6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one?
6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 476.01 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58696522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).