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

C26H25N5O4S3 — CID 4591672

IUPAC4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESN#Cc1ccccc1CSc1nc2ccsc2c(=O)n1CCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H25N5O4S3/c27-16-19-4-1-2-5-20(19)17-37-26-30-22-12-15-36-24(22)25(33)31(26)14-3-6-23(32)29-13-11-18-7-9-21(10-8-18)38(28,34)35/h1-2,4-5,7-10,12,15H,3,6,11,13-14,17H2,(H,29,32)(H2,28,34,35)
InChIKeyQFTXTNFZPUGBIS-UHFFFAOYSA-N
MW567.72 g/mol
LogP3.41
Rot. Bonds11

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

4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 4591672) has the molecular formula C26H25N5O4S3 and a molecular weight of 567.72 g/mol. Its IUPAC name is 4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID4591672
Molecular FormulaC26H25N5O4S3
Molecular Weight567.72 g/mol
Exact Mass567.11
IUPAC Name4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESN#Cc1ccccc1CSc1nc2ccsc2c(=O)n1CCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H25N5O4S3/c27-16-19-4-1-2-5-20(19)17-37-26-30-22-12-15-36-24(22)25(33)31(26)14-3-6-23(32)29-13-11-18-7-9-21(10-8-18)38(28,34)35/h1-2,4-5,7-10,12,15H,3,6,11,13-14,17H2,(H,29,32)(H2,28,34,35)
InChIKeyQFTXTNFZPUGBIS-UHFFFAOYSA-N
XLogP3.41
TPSA147.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4591671
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-[(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-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide
CID 3483890
6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
CID 22589887
2-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 33337718
6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
CID 3292192
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825285
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 7506824
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020051
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (CID 4591672) is 4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is N#Cc1ccccc1CSc1nc2ccsc2c(=O)n1CCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is QFTXTNFZPUGBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S3/c27-16-19-4-1-2-5-20(19)17-37-26-30-22-12-15-36-24(22)25(33)31(26)14-3-6-23(32)29-13-11-18-7-9-21(10-8-18)38(28,34)35/h1-2,4-5,7-10,12,15H,3,6,11,13-14,17H2,(H,29,32)(H2,28,34,35).
What are the key properties of 4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 567.72 g/mol, XLogP of 3.41, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 4591672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).