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

C25H24ClFN4O4S3 — CID 4194538

IUPAC4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(SCc3ccc(F)cc3Cl)nc3ccsc3c2=O)cc1
InChIInChI=1S/C25H24ClFN4O4S3/c26-20-14-18(27)6-5-17(20)15-37-25-30-21-10-13-36-23(21)24(33)31(25)12-1-2-22(32)29-11-9-16-3-7-19(8-4-16)38(28,34)35/h3-8,10,13-14H,1-2,9,11-12,15H2,(H,29,32)(H2,28,34,35)
InChIKeyICKXYMAHCYPUKK-UHFFFAOYSA-N
MW595.14 g/mol
LogP4.33
Rot. Bonds11

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

4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 4194538) has the molecular formula C25H24ClFN4O4S3 and a molecular weight of 595.14 g/mol. Its IUPAC name is 4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID4194538
Molecular FormulaC25H24ClFN4O4S3
Molecular Weight595.14 g/mol
Exact Mass594.06
IUPAC Name4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(SCc3ccc(F)cc3Cl)nc3ccsc3c2=O)cc1
InChIInChI=1S/C25H24ClFN4O4S3/c26-20-14-18(27)6-5-17(20)15-37-25-30-21-10-13-36-23(21)24(33)31(25)12-1-2-22(32)29-11-9-16-3-7-19(8-4-16)38(28,34)35/h3-8,10,13-14H,1-2,9,11-12,15H2,(H,29,32)(H2,28,34,35)
InChIKeyICKXYMAHCYPUKK-UHFFFAOYSA-N
XLogP4.33
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.14
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4591672
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
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(4-chlorophenyl)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 53366555
3-butyl-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 5044700
6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
CID 22589887
4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide
CID 3483890
6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
CID 3292192
5-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068363
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
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-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825285

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (CID 4194538) is 4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(SCc3ccc(F)cc3Cl)nc3ccsc3c2=O)cc1.
What is the InChIKey of 4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is ICKXYMAHCYPUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O4S3/c26-20-14-18(27)6-5-17(20)15-37-25-30-21-10-13-36-23(21)24(33)31(25)12-1-2-22(32)29-11-9-16-3-7-19(8-4-16)38(28,34)35/h3-8,10,13-14H,1-2,9,11-12,15H2,(H,29,32)(H2,28,34,35).
What are the key properties of 4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 595.14 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 4194538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).