3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C22H18ClN3O2S — CID 110499565

IUPAC3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H18ClN3O2S/c1-13-10-16(23)8-9-17(13)25-20(27)19-14(2)18-21(29-19)24-12-26(22(18)28)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,25,27)
InChIKeyOMQPEJVFANNVTO-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.03
Rot. Bonds4

About 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110499565) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110499565
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H18ClN3O2S/c1-13-10-16(23)8-9-17(13)25-20(27)19-14(2)18-21(29-19)24-12-26(22(18)28)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,25,27)
InChIKeyOMQPEJVFANNVTO-UHFFFAOYSA-N
XLogP5.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
3-benzyl-N-[(4-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496565
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499722
3-benzyl-N-(2-hydroxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499659
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842679
3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 110499715
3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499603
ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 110502787
3-benzyl-5-methyl-N-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496574
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 110499565) is 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OMQPEJVFANNVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-13-10-16(23)8-9-17(13)25-20(27)19-14(2)18-21(29-19)24-12-26(22(18)28)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,25,27).
What are the key properties of 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 423.93 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110499565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).