5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C24H22N4O3S — CID 17398834

IUPAC5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)c(=O)c12
InChIInChI=1S/C24H22N4O3S/c1-15-20-22(32-21(15)16-7-3-2-4-8-16)26-14-28(24(20)31)13-19(29)17-11-18(25-12-17)23(30)27-9-5-6-10-27/h2-4,7-8,11-12,14,25H,5-6,9-10,13H2,1H3
InChIKeyMEHLKOJBHFVSOR-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.88
Rot. Bonds5

About 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 17398834) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID17398834
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2ncn(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)c(=O)c12
InChIInChI=1S/C24H22N4O3S/c1-15-20-22(32-21(15)16-7-3-2-4-8-16)26-14-28(24(20)31)13-19(29)17-11-18(25-12-17)23(30)27-9-5-6-10-27/h2-4,7-8,11-12,14,25H,5-6,9-10,13H2,1H3
InChIKeyMEHLKOJBHFVSOR-UHFFFAOYSA-N
XLogP3.88
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 17398834) is 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ccccc2)sc2ncn(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)c(=O)c12.
What is the InChIKey of 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MEHLKOJBHFVSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15-20-22(32-21(15)16-7-3-2-4-8-16)26-14-28(24(20)31)13-19(29)17-11-18(25-12-17)23(30)27-9-5-6-10-27/h2-4,7-8,11-12,14,25H,5-6,9-10,13H2,1H3.
What are the key properties of 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17398834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).