methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate

C22H16ClN3O4S — CID 30850090

IUPACmethyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)cc1
InChIInChI=1S/C22H16ClN3O4S/c1-30-22(29)14-4-8-16(9-5-14)25-18(27)10-26-12-24-19-17(11-31-20(19)21(26)28)13-2-6-15(23)7-3-13/h2-9,11-12H,10H2,1H3,(H,25,27)
InChIKeyQYJQHFFWQDBKQW-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.20
Rot. Bonds5

About methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate

methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate (PubChem CID 30850090) has the molecular formula C22H16ClN3O4S and a molecular weight of 453.91 g/mol. Its IUPAC name is methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate
PubChem CID30850090
Molecular FormulaC22H16ClN3O4S
Molecular Weight453.91 g/mol
Exact Mass453.06
IUPAC Namemethyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)cc1
InChIInChI=1S/C22H16ClN3O4S/c1-30-22(29)14-4-8-16(9-5-14)25-18(27)10-26-12-24-19-17(11-31-20(19)21(26)28)13-2-6-15(23)7-3-13/h2-9,11-12H,10H2,1H3,(H,25,27)
InChIKeyQYJQHFFWQDBKQW-UHFFFAOYSA-N
XLogP4.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate (CID 30850090) is methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)cc1.
What is the InChIKey of methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate?
The InChIKey is QYJQHFFWQDBKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4S/c1-30-22(29)14-4-8-16(9-5-14)25-18(27)10-26-12-24-19-17(11-31-20(19)21(26)28)13-2-6-15(23)7-3-13/h2-9,11-12H,10H2,1H3,(H,25,27).
What are the key properties of methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate?
methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate has a molecular weight of 453.91 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 30850090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).