4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

C26H28N4O4S3 — CID 4591671

IUPAC4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCc1ccc(CSc2nc3ccsc3c(=O)n2CCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C26H28N4O4S3/c1-18-4-6-20(7-5-18)17-36-26-29-22-13-16-35-24(22)25(32)30(26)15-2-3-23(31)28-14-12-19-8-10-21(11-9-19)37(27,33)34/h4-11,13,16H,2-3,12,14-15,17H2,1H3,(H,28,31)(H2,27,33,34)
InChIKeySXNHEVOKZWJVEC-UHFFFAOYSA-N
MW556.74 g/mol
LogP3.85
Rot. Bonds11

About 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide

4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 4591671) has the molecular formula C26H28N4O4S3 and a molecular weight of 556.74 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID4591671
Molecular FormulaC26H28N4O4S3
Molecular Weight556.74 g/mol
Exact Mass556.13
IUPAC Name4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCc1ccc(CSc2nc3ccsc3c(=O)n2CCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C26H28N4O4S3/c1-18-4-6-20(7-5-18)17-36-26-29-22-13-16-35-24(22)25(32)30(26)15-2-3-23(31)28-14-12-19-8-10-21(11-9-19)37(27,33)34/h4-11,13,16H,2-3,12,14-15,17H2,1H3,(H,28,31)(H2,27,33,34)
InChIKeySXNHEVOKZWJVEC-UHFFFAOYSA-N
XLogP3.85
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.74
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4194538
4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4591672
6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
CID 3292192
6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
CID 22589887
6-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[2-(4-methylphenyl)ethyl]hexanamide
CID 22423579
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020051
2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5079476
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4177006
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775
3-(4-methylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 109027623
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 46370173

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (CID 4591671) is 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is Cc1ccc(CSc2nc3ccsc3c(=O)n2CCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is SXNHEVOKZWJVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S3/c1-18-4-6-20(7-5-18)17-36-26-29-22-13-16-35-24(22)25(32)30(26)15-2-3-23(31)28-14-12-19-8-10-21(11-9-19)37(27,33)34/h4-11,13,16H,2-3,12,14-15,17H2,1H3,(H,28,31)(H2,27,33,34).
What are the key properties of 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 556.74 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 4591671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).