N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C23H24N4O2S2 — CID 4786645

IUPACN-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3nc(CN(C)Cc4cccs4)[nH]c(=O)c3c2C)c(C)c1
InChIInChI=1S/C23H24N4O2S2/c1-13-7-8-17(14(2)10-13)24-22(29)20-15(3)19-21(28)25-18(26-23(19)31-20)12-27(4)11-16-6-5-9-30-16/h5-10H,11-12H2,1-4H3,(H,24,29)(H,25,26,28)
InChIKeyQPWPEOJHGSHCJO-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.86
Rot. Bonds6

About N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4786645) has the molecular formula C23H24N4O2S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4786645
Molecular FormulaC23H24N4O2S2
Molecular Weight452.61 g/mol
Exact Mass452.13
IUPAC NameN-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3nc(CN(C)Cc4cccs4)[nH]c(=O)c3c2C)c(C)c1
InChIInChI=1S/C23H24N4O2S2/c1-13-7-8-17(14(2)10-13)24-22(29)20-15(3)19-21(28)25-18(26-23(19)31-20)12-27(4)11-16-6-5-9-30-16/h5-10H,11-12H2,1-4H3,(H,24,29)(H,25,26,28)
InChIKeyQPWPEOJHGSHCJO-UHFFFAOYSA-N
XLogP4.86
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 112769311
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4801621
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 60564162
N-(2,4-dimethylphenyl)-2-[(2-methoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28890117
2-[(2,4-dichlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868638
2-[(3,4-dimethoxyphenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28889896
N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868202
2-[(2-carbamoylpyrrolidin-1-yl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 112770352
N-(2,4-dimethylphenyl)-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4817968
2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110503019
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502958

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 4786645) is N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)c2sc3nc(CN(C)Cc4cccs4)[nH]c(=O)c3c2C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QPWPEOJHGSHCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S2/c1-13-7-8-17(14(2)10-13)24-22(29)20-15(3)19-21(28)25-18(26-23(19)31-20)12-27(4)11-16-6-5-9-30-16/h5-10H,11-12H2,1-4H3,(H,24,29)(H,25,26,28).
What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 452.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-methyl-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4786645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).