N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide

C22H21N3O2S3 — CID 167873148

IUPACN-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
SMILESCSc1ccc(CN(C)C(=O)Cc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N3O2S3/c1-13-4-9-17(30-13)16-12-29-22-20(16)21(27)23-18(24-22)10-19(26)25(2)11-14-5-7-15(28-3)8-6-14/h4-9,12H,10-11H2,1-3H3,(H,23,24,27)
InChIKeyZMYBBVXZOBRYGY-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.94
Rot. Bonds6

About N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide

N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide (PubChem CID 167873148) has the molecular formula C22H21N3O2S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
PubChem CID167873148
Molecular FormulaC22H21N3O2S3
Molecular Weight455.63 g/mol
Exact Mass455.08
IUPAC NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
SMILESCSc1ccc(CN(C)C(=O)Cc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N3O2S3/c1-13-4-9-17(30-13)16-12-29-22-20(16)21(27)23-18(24-22)10-19(26)25(2)11-14-5-7-15(28-3)8-6-14/h4-9,12H,10-11H2,1-3H3,(H,23,24,27)
InChIKeyZMYBBVXZOBRYGY-UHFFFAOYSA-N
XLogP4.94
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
CID 167757169
N-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
CID 167949563
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
CID 167821258
N-ethyl-N-[(3-methylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
CID 167977571
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
N-benzyl-N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24658759
2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784528
5-(5-methylthiophen-2-yl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 60528151
2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784587
2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784534
5-(5-methylthiophen-2-yl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24559064
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 33336039

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?
The IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide (CID 167873148) is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide is CSc1ccc(CN(C)C(=O)Cc2nc3scc(-c4ccc(C)s4)c3c(=O)[nH]2)cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?
The InChIKey is ZMYBBVXZOBRYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S3/c1-13-4-9-17(30-13)16-12-29-22-20(16)21(27)23-18(24-22)10-19(26)25(2)11-14-5-7-15(28-3)8-6-14/h4-9,12H,10-11H2,1-3H3,(H,23,24,27).
What are the key properties of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide has a molecular weight of 455.63 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 167873148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).