2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one

C21H15ClN4O2S3 — CID 55574543

IUPAC2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)nc2ccsc2c1=O
InChIInChI=1S/C21H15ClN4O2S3/c1-2-26-20(28)17-14(7-8-29-17)23-21(26)31-10-15-24-18(27)16-12(9-30-19(16)25-15)11-5-3-4-6-13(11)22/h3-9H,2,10H2,1H3,(H,24,25,27)
InChIKeyDORMDHVYYCJFKA-UHFFFAOYSA-N
MW487.03 g/mol
LogP5.39
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one

2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one (PubChem CID 55574543) has the molecular formula C21H15ClN4O2S3 and a molecular weight of 487.03 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
PubChem CID55574543
Molecular FormulaC21H15ClN4O2S3
Molecular Weight487.03 g/mol
Exact Mass486.00
IUPAC Name2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)nc2ccsc2c1=O
InChIInChI=1S/C21H15ClN4O2S3/c1-2-26-20(28)17-14(7-8-29-17)23-21(26)31-10-15-24-18(27)16-12(9-30-19(16)25-15)11-5-3-4-6-13(11)22/h3-9H,2,10H2,1H3,(H,24,25,27)
InChIKeyDORMDHVYYCJFKA-UHFFFAOYSA-N
XLogP5.39
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.03
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 51124555
5-(2-chlorophenyl)-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 71851985
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
5-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30068219
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675
2-[(4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2102879
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41224387
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629850
6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 24630087
5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42976450
5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55869073
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 35200691

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one (CID 55574543) is 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one is CCn1c(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)nc2ccsc2c1=O.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is DORMDHVYYCJFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S3/c1-2-26-20(28)17-14(7-8-29-17)23-21(26)31-10-15-24-18(27)16-12(9-30-19(16)25-15)11-5-3-4-6-13(11)22/h3-9H,2,10H2,1H3,(H,24,25,27).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one?
2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 487.03 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 55574543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).