(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C23H19ClN2O4S — CID 23909682

IUPAC(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1ccc(OC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1
InChIInChI=1S/C23H19ClN2O4S/c1-3-29-16-8-10-17(11-9-16)30-23(28)20-14(2)19-21(31-20)25-13-26(22(19)27)12-15-6-4-5-7-18(15)24/h4-11,13H,3,12H2,1-2H3
InChIKeyAWRSQSYCDFOPCT-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.09
Rot. Bonds6

About (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23909682) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID23909682
Molecular FormulaC23H19ClN2O4S
Molecular Weight454.94 g/mol
Exact Mass454.08
IUPAC Name(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOc1ccc(OC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1
InChIInChI=1S/C23H19ClN2O4S/c1-3-29-16-8-10-17(11-9-16)30-23(28)20-14(2)19-21(31-20)25-13-26(22(19)27)12-15-6-4-5-7-18(15)24/h4-11,13H,3,12H2,1-2H3
InChIKeyAWRSQSYCDFOPCT-UHFFFAOYSA-N
XLogP5.09
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

(4-ethoxyphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23963765
(4-ethoxyphenyl) 5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxylate
CID 15998645
(4-propylphenyl) 3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23883734
ethyl 3-[(2-ethoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8535172
N-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518303
3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3551376
benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874080
ethyl 5-methyl-4-oxo-3-[2-(4-propoxyphenoxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 8535164
ethyl 3-[2-(2-chloroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1078227
3-[(2-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 23996004
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 38924545
ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55482037

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23909682) is (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOc1ccc(OC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1.
What is the InChIKey of (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AWRSQSYCDFOPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-3-29-16-8-10-17(11-9-16)30-23(28)20-14(2)19-21(31-20)25-13-26(22(19)27)12-15-6-4-5-7-18(15)24/h4-11,13H,3,12H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 454.94 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23909682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).