6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide

C29H33N3O2S2 — CID 3292192

IUPAC6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
SMILESCc1ccc(CNC(=O)CCCCCn2c(SCc3cc(C)ccc3C)nc3ccsc3c2=O)cc1
InChIInChI=1S/C29H33N3O2S2/c1-20-9-12-23(13-10-20)18-30-26(33)7-5-4-6-15-32-28(34)27-25(14-16-35-27)31-29(32)36-19-24-17-21(2)8-11-22(24)3/h8-14,16-17H,4-7,15,18-19H2,1-3H3,(H,30,33)
InChIKeyGQRKIWOSSJHQQM-UHFFFAOYSA-N
MW519.74 g/mol
LogP6.55
Rot. Bonds11

About 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide

6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide (PubChem CID 3292192) has the molecular formula C29H33N3O2S2 and a molecular weight of 519.74 g/mol. Its IUPAC name is 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide.

Molecular Properties

Compound Name6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
PubChem CID3292192
Molecular FormulaC29H33N3O2S2
Molecular Weight519.74 g/mol
Exact Mass519.20
IUPAC Name6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
SMILESCc1ccc(CNC(=O)CCCCCn2c(SCc3cc(C)ccc3C)nc3ccsc3c2=O)cc1
InChIInChI=1S/C29H33N3O2S2/c1-20-9-12-23(13-10-20)18-30-26(33)7-5-4-6-15-32-28(34)27-25(14-16-35-27)31-29(32)36-19-24-17-21(2)8-11-22(24)3/h8-14,16-17H,4-7,15,18-19H2,1-3H3,(H,30,33)
InChIKeyGQRKIWOSSJHQQM-UHFFFAOYSA-N
XLogP6.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.74
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 46567859
4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 46370605
4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4591671
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 44594795
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
3-(5-aminopentyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one;5-[6-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]pentanoic acid;5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-6-methoxy-4-oxoquinazolin-3-yl]pentanoic acid;N-[5-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentyl]acetamide
CID 162063221
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020051
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one
CID 51365508
N-benzyl-2-[3-(2,5-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926291
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020048
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329910
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 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide?
The IUPAC name of 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide (CID 3292192) is 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide.
What is the SMILES notation for 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide?
The canonical SMILES for 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide is Cc1ccc(CNC(=O)CCCCCn2c(SCc3cc(C)ccc3C)nc3ccsc3c2=O)cc1.
What is the InChIKey of 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide?
The InChIKey is GQRKIWOSSJHQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S2/c1-20-9-12-23(13-10-20)18-30-26(33)7-5-4-6-15-32-28(34)27-25(14-16-35-27)31-29(32)36-19-24-17-21(2)8-11-22(24)3/h8-14,16-17H,4-7,15,18-19H2,1-3H3,(H,30,33).
What are the key properties of 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide?
6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide has a molecular weight of 519.74 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide is sourced from PubChem (CID 3292192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).