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

C22H18ClN3O2S — CID 3551376

IUPAC3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1
InChIInChI=1S/C22H18ClN3O2S/c1-13-7-9-16(10-8-13)25-20(27)19-14(2)18-21(29-19)24-12-26(22(18)28)11-15-5-3-4-6-17(15)23/h3-10,12H,11H2,1-2H3,(H,25,27)
InChIKeyUYNFXZUKTSGQME-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.03
Rot. Bonds4

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

3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3551376) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3551376
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1
InChIInChI=1S/C22H18ClN3O2S/c1-13-7-9-16(10-8-13)25-20(27)19-14(2)18-21(29-19)24-12-26(22(18)28)11-15-5-3-4-6-17(15)23/h3-10,12H,11H2,1-2H3,(H,25,27)
InChIKeyUYNFXZUKTSGQME-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

N-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23966738
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
N-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192764
N-(3-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4192761
N-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518303
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
(4-ethoxyphenyl) 3-[(2-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23909682
3-[3-(4-chlorophenoxy)propyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40828625
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
5-methyl-3-[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40915331
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
N-(2-methoxyphenyl)-5-methyl-3-[2-(4-methylanilino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23731476

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 3551376) is 3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UYNFXZUKTSGQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-13-7-9-16(10-8-13)25-20(27)19-14(2)18-21(29-19)24-12-26(22(18)28)11-15-5-3-4-6-17(15)23/h3-10,12H,11H2,1-2H3,(H,25,27).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-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-[(2-chlorophenyl)methyl]-5-methyl-N-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3551376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).