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

C23H18ClN3O4S — CID 4592535

IUPACmethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C23H18ClN3O4S/c1-13-18-21(25-12-27(22(18)29)11-14-7-3-5-9-16(14)24)32-19(13)20(28)26-17-10-6-4-8-15(17)23(30)31-2/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyJKFUJGGNDVXYNS-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.51
Rot. Bonds5

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

methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 4592535) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID4592535
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Namemethyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C23H18ClN3O4S/c1-13-18-21(25-12-27(22(18)29)11-14-7-3-5-9-16(14)24)32-19(13)20(28)26-17-10-6-4-8-15(17)23(30)31-2/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyJKFUJGGNDVXYNS-UHFFFAOYSA-N
XLogP4.51
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 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 methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate (CID 4592535) is methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C.
What is the InChIKey of methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is JKFUJGGNDVXYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-13-18-21(25-12-27(22(18)29)11-14-7-3-5-9-16(14)24)32-19(13)20(28)26-17-10-6-4-8-15(17)23(30)31-2/h3-10,12H,11H2,1-2H3,(H,26,28).
What are the key properties of methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate?
methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 467.93 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 4592535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).