N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C17H17N3O2S2 — CID 135799440

IUPACN-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H17N3O2S2/c1-11-2-4-12(5-3-11)8-18-15(21)10-23-9-14-19-13-6-7-24-16(13)17(22)20-14/h2-7H,8-10H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyTXQCVESPZWQPFK-UHFFFAOYSA-N
MW359.48 g/mol
LogP2.84
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 135799440) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID135799440
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC NameN-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSCc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H17N3O2S2/c1-11-2-4-12(5-3-11)8-18-15(21)10-23-9-14-19-13-6-7-24-16(13)17(22)20-14/h2-7H,8-10H2,1H3,(H,18,21)(H,19,20,22)
InChIKeyTXQCVESPZWQPFK-UHFFFAOYSA-N
XLogP2.84
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135903608
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329910
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
2-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811821
N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 137294316
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-benzylacetamide
CID 847863
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50926415
N-(4-methylphenyl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]acetamide
CID 135957815
2-[(2-chlorophenyl)methylsulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135836575
5-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 33351933

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 135799440) is N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide is Cc1ccc(CNC(=O)CSCc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is TXQCVESPZWQPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-11-2-4-12(5-3-11)8-18-15(21)10-23-9-14-19-13-6-7-24-16(13)17(22)20-14/h2-7H,8-10H2,1H3,(H,18,21)(H,19,20,22).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 359.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 135799440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).