ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

C24H20ClN3O4S — CID 3620519

IUPACethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C24H20ClN3O4S/c1-3-32-24(31)16-9-5-7-11-18(16)27-21(29)20-14(2)19-22(33-20)26-13-28(23(19)30)12-15-8-4-6-10-17(15)25/h4-11,13H,3,12H2,1-2H3,(H,27,29)
InChIKeyCWMUXIYBROZALL-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.90
Rot. Bonds6

About ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate

ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 3620519) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID3620519
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Nameethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C24H20ClN3O4S/c1-3-32-24(31)16-9-5-7-11-18(16)27-21(29)20-14(2)19-22(33-20)26-13-28(23(19)30)12-15-8-4-6-10-17(15)25/h4-11,13H,3,12H2,1-2H3,(H,27,29)
InChIKeyCWMUXIYBROZALL-UHFFFAOYSA-N
XLogP4.90
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 3620519) is ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is CWMUXIYBROZALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-3-32-24(31)16-9-5-7-11-18(16)27-21(29)20-14(2)19-22(33-20)26-13-28(23(19)30)12-15-8-4-6-10-17(15)25/h4-11,13H,3,12H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 481.96 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 3620519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).