4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C20H13ClN4O2S2 — CID 43058214

IUPAC4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc(C(C#N)C(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)n1
InChIInChI=1S/C20H13ClN4O2S2/c1-11-8-28-18(24-11)14(6-22)16(26)7-25-10-23-19-17(20(25)27)15(9-29-19)12-2-4-13(21)5-3-12/h2-5,8-10,14H,7H2,1H3
InChIKeyFTGOAGXDNFDPDP-UHFFFAOYSA-N
MW440.94 g/mol
LogP4.42
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 43058214) has the molecular formula C20H13ClN4O2S2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID43058214
Molecular FormulaC20H13ClN4O2S2
Molecular Weight440.94 g/mol
Exact Mass440.02
IUPAC Name4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc(C(C#N)C(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)n1
InChIInChI=1S/C20H13ClN4O2S2/c1-11-8-28-18(24-11)14(6-22)16(26)7-25-10-23-19-17(20(25)27)15(9-29-19)12-2-4-13(21)5-3-12/h2-5,8-10,14H,7H2,1H3
InChIKeyFTGOAGXDNFDPDP-UHFFFAOYSA-N
XLogP4.42
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
CID 43058226
2-[[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N-methylacetamide
CID 8573262
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8573283
5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 24674180
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40859825
propan-2-yl 2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404740
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 40883304
5-(4-chlorophenyl)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129234758
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 7875461

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 43058214) is 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc(C(C#N)C(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)n1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is FTGOAGXDNFDPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O2S2/c1-11-8-28-18(24-11)14(6-22)16(26)7-25-10-23-19-17(20(25)27)15(9-29-19)12-2-4-13(21)5-3-12/h2-5,8-10,14H,7H2,1H3.
What are the key properties of 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 440.94 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 43058214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).