3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C17H18N4O2S — CID 132970037

IUPAC3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCn1cccc1C1CCCN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C17H18N4O2S/c1-19-7-2-4-13(19)14-5-3-8-21(14)15(22)10-20-11-18-16-12(17(20)23)6-9-24-16/h2,4,6-7,9,11,14H,3,5,8,10H2,1H3
InChIKeyZGHVFSAWOZEUDP-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.16
Rot. Bonds3

About 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 132970037) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID132970037
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCn1cccc1C1CCCN1C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C17H18N4O2S/c1-19-7-2-4-13(19)14-5-3-8-21(14)15(22)10-20-11-18-16-12(17(20)23)6-9-24-16/h2,4,6-7,9,11,14H,3,5,8,10H2,1H3
InChIKeyZGHVFSAWOZEUDP-UHFFFAOYSA-N
XLogP2.16
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 132970037) is 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is Cn1cccc1C1CCCN1C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZGHVFSAWOZEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-19-7-2-4-13(19)14-5-3-8-21(14)15(22)10-20-11-18-16-12(17(20)23)6-9-24-16/h2,4,6-7,9,11,14H,3,5,8,10H2,1H3.
What are the key properties of 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 342.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 132970037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).