2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile

C22H14N4OS — CID 16625084

IUPAC2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(Cn2cnc3scc(-c4ccccc4)c3c2=O)cn2ccccc12
InChIInChI=1S/C22H14N4OS/c23-10-17-16(11-25-9-5-4-8-19(17)25)12-26-14-24-21-20(22(26)27)18(13-28-21)15-6-2-1-3-7-15/h1-9,11,13-14H,12H2
InChIKeyRCSPWAMUFZISRJ-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.30
Rot. Bonds3

About 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile

2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile (PubChem CID 16625084) has the molecular formula C22H14N4OS and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
PubChem CID16625084
Molecular FormulaC22H14N4OS
Molecular Weight382.45 g/mol
Exact Mass382.09
IUPAC Name2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(Cn2cnc3scc(-c4ccccc4)c3c2=O)cn2ccccc12
InChIInChI=1S/C22H14N4OS/c23-10-17-16(11-25-9-5-4-8-19(17)25)12-26-14-24-21-20(22(26)27)18(13-28-21)15-6-2-1-3-7-15/h1-9,11,13-14H,12H2
InChIKeyRCSPWAMUFZISRJ-UHFFFAOYSA-N
XLogP4.30
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile (CID 16625084) is 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile is N#Cc1c(Cn2cnc3scc(-c4ccccc4)c3c2=O)cn2ccccc12.
What is the InChIKey of 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile?
The InChIKey is RCSPWAMUFZISRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4OS/c23-10-17-16(11-25-9-5-4-8-19(17)25)12-26-14-24-21-20(22(26)27)18(13-28-21)15-6-2-1-3-7-15/h1-9,11,13-14H,12H2.
What are the key properties of 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile?
2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile has a molecular weight of 382.45 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16625084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).