N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C22H21N5O3S3 — CID 24598817

IUPACN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(C)c(SCc2nc3sc(C(=O)Nc4nc(CC(N)=O)cs4)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H21N5O3S3/c1-10-4-5-11(2)14(6-10)31-9-16-25-19(29)17-12(3)18(33-21(17)26-16)20(30)27-22-24-13(8-32-22)7-15(23)28/h4-6,8H,7,9H2,1-3H3,(H2,23,28)(H,24,27,30)(H,25,26,29)
InChIKeyWAJGRJLOWROXSL-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.94
Rot. Bonds7

About N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24598817) has the molecular formula C22H21N5O3S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24598817
Molecular FormulaC22H21N5O3S3
Molecular Weight499.64 g/mol
Exact Mass499.08
IUPAC NameN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(C)c(SCc2nc3sc(C(=O)Nc4nc(CC(N)=O)cs4)c(C)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H21N5O3S3/c1-10-4-5-11(2)14(6-10)31-9-16-25-19(29)17-12(3)18(33-21(17)26-16)20(30)27-22-24-13(8-32-22)7-15(23)28/h4-6,8H,7,9H2,1-3H3,(H2,23,28)(H,24,27,30)(H,25,26,29)
InChIKeyWAJGRJLOWROXSL-UHFFFAOYSA-N
XLogP3.94
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-methoxy-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 33103689
2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2121598
ethyl 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4268222
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
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-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)sulfanylmethyl]-N-ethyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 86939966
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-[(2,5-dimethylphenyl)sulfanylmethyl]-N-[(3-methoxyphenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 32800931
[(1R,2R)-2-(dimethylamino)cyclohexyl] 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate;2,2,2-trifluoroacetic acid
CID 167838334
N-(2,4-dimethylphenyl)-5-methyl-2-[[(4-methylphenyl)methylamino]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 4801621
2-[(2,4-dichlorophenyl)methyl]-N-(2,4-dimethylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28868638
2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-6-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55849415

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 24598817) is N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(C)c(SCc2nc3sc(C(=O)Nc4nc(CC(N)=O)cs4)c(C)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is WAJGRJLOWROXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S3/c1-10-4-5-11(2)14(6-10)31-9-16-25-19(29)17-12(3)18(33-21(17)26-16)20(30)27-22-24-13(8-32-22)7-15(23)28/h4-6,8H,7,9H2,1-3H3,(H2,23,28)(H,24,27,30)(H,25,26,29).
What are the key properties of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24598817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).