5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile

C25H21FN4O2S — CID 58980842

IUPAC5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESN#Cc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H21FN4O2S/c26-19-5-3-17(4-6-19)23-14-21-24(33-23)25(31)30(16-28-21)20-7-8-22(18(13-20)15-27)32-12-11-29-9-1-2-10-29/h3-8,13-14,16H,1-2,9-12H2
InChIKeyRVPBRKPMATWEMT-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.60
Rot. Bonds6

About 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile

5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile (PubChem CID 58980842) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile.

Molecular Properties

Compound Name5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
PubChem CID58980842
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC Name5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESN#Cc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H21FN4O2S/c26-19-5-3-17(4-6-19)23-14-21-24(33-23)25(31)30(16-28-21)20-7-8-22(18(13-20)15-27)32-12-11-29-9-1-2-10-29/h3-8,13-14,16H,1-2,9-12H2
InChIKeyRVPBRKPMATWEMT-UHFFFAOYSA-N
XLogP4.60
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 162211527
6-(4-hydroxyphenyl)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 123876762
3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
CID 24969418
6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696522
6-(4-hydroxyphenyl)-3-[3-methoxy-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]phenyl]thieno[3,2-d]pyrimidin-4-one
CID 71007305
4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 143449945
3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980887
3-fluoroprop-1-ene;6-[(E)-hex-2-en-5-yn-2-yl]-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 142235321
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-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 69375156
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The IUPAC name of 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile (CID 58980842) is 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile.
What is the SMILES notation for 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The canonical SMILES for 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile is N#Cc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The InChIKey is RVPBRKPMATWEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c26-19-5-3-17(4-6-19)23-14-21-24(33-23)25(31)30(16-28-21)20-7-8-22(18(13-20)15-27)32-12-11-29-9-1-2-10-29/h3-8,13-14,16H,1-2,9-12H2.
What are the key properties of 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile has a molecular weight of 460.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile is sourced from PubChem (CID 58980842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).