2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H21ClN4OS — CID 56527054

IUPAC2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(Nc3ccccc3)C2)nc2scc(-c3ccccc3Cl)c12
InChIInChI=1S/C23H21ClN4OS/c24-19-9-5-4-8-17(19)18-14-30-23-21(18)22(29)26-20(27-23)13-28-11-10-16(12-28)25-15-6-2-1-3-7-15/h1-9,14,16,25H,10-13H2,(H,26,27,29)
InChIKeyBJCUXSTWUCBWLJ-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.99
Rot. Bonds5

About 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 56527054) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID56527054
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(Nc3ccccc3)C2)nc2scc(-c3ccccc3Cl)c12
InChIInChI=1S/C23H21ClN4OS/c24-19-9-5-4-8-17(19)18-14-30-23-21(18)22(29)26-20(27-23)13-28-11-10-16(12-28)25-15-6-2-1-3-7-15/h1-9,14,16,25H,10-13H2,(H,26,27,29)
InChIKeyBJCUXSTWUCBWLJ-UHFFFAOYSA-N
XLogP4.99
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 56569926
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11930085
5-(2-fluorophenyl)-2-[(4-methylpiperidin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017893
5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017887
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259
2-[(4-benzylpiperidin-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2461264
2-[(1-benzylimidazol-2-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 52687055
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 11933253
5-(2-chlorophenyl)-2-[(4-hydroxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 51112324
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
2-(1-chloroethyl)-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43084617

Frequently Asked Questions

What is the IUPAC name of 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 56527054) is 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCC(Nc3ccccc3)C2)nc2scc(-c3ccccc3Cl)c12.
What is the InChIKey of 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BJCUXSTWUCBWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c24-19-9-5-4-8-17(19)18-14-30-23-21(18)22(29)26-20(27-23)13-28-11-10-16(12-28)25-15-6-2-1-3-7-15/h1-9,14,16,25H,10-13H2,(H,26,27,29).
What are the key properties of 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 436.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-anilinopyrrolidin-1-yl)methyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 56527054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).