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

C23H16N4OS — CID 16624074

IUPAC2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile
SMILESCc1ccc(-c2csc3ncn(Cc4cn5ccccc5c4C#N)c(=O)c23)cc1
InChIInChI=1S/C23H16N4OS/c1-15-5-7-16(8-6-15)19-13-29-22-21(19)23(28)27(14-25-22)12-17-11-26-9-3-2-4-20(26)18(17)10-24/h2-9,11,13-14H,12H2,1H3
InChIKeyGEQQUWQIEKXQEK-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.61
Rot. Bonds3

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

2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile (PubChem CID 16624074) has the molecular formula C23H16N4OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile
PubChem CID16624074
Molecular FormulaC23H16N4OS
Molecular Weight396.48 g/mol
Exact Mass396.10
IUPAC Name2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile
SMILESCc1ccc(-c2csc3ncn(Cc4cn5ccccc5c4C#N)c(=O)c23)cc1
InChIInChI=1S/C23H16N4OS/c1-15-5-7-16(8-6-15)19-13-29-22-21(19)23(28)27(14-25-22)12-17-11-26-9-3-2-4-20(26)18(17)10-24/h2-9,11,13-14H,12H2,1H3
InChIKeyGEQQUWQIEKXQEK-UHFFFAOYSA-N
XLogP4.61
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
CID 16625084
2-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]indolizine-1-carbonitrile
CID 16624078
5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7674391
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
5-(4-methylphenyl)-3-[(3-phenoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 40873205
5-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 2792360
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 38865781
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 35992618

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile (CID 16624074) is 2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile is Cc1ccc(-c2csc3ncn(Cc4cn5ccccc5c4C#N)c(=O)c23)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is GEQQUWQIEKXQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4OS/c1-15-5-7-16(8-6-15)19-13-29-22-21(19)23(28)27(14-25-22)12-17-11-26-9-3-2-4-20(26)18(17)10-24/h2-9,11,13-14H,12H2,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile?
2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 396.48 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16624074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).