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

C28H31N5O5S3 — CID 46370605

IUPAC4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H31N5O5S3/c1-19-4-6-21(7-5-19)17-31-25(35)18-40-28-32-23-13-16-39-26(23)27(36)33(28)15-2-3-24(34)30-14-12-20-8-10-22(11-9-20)41(29,37)38/h4-11,13,16H,2-3,12,14-15,17-18H2,1H3,(H,30,34)(H,31,35)(H2,29,37,38)
InChIKeyGWWSPQFJXKQRJP-UHFFFAOYSA-N
MW613.79 g/mol
LogP2.96
Rot. Bonds13

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

4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 46370605) has the molecular formula C28H31N5O5S3 and a molecular weight of 613.79 g/mol. Its IUPAC name is 4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID46370605
Molecular FormulaC28H31N5O5S3
Molecular Weight613.79 g/mol
Exact Mass613.15
IUPAC Name4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H31N5O5S3/c1-19-4-6-21(7-5-19)17-31-25(35)18-40-28-32-23-13-16-39-26(23)27(36)33(28)15-2-3-24(34)30-14-12-20-8-10-22(11-9-20)41(29,37)38/h4-11,13,16H,2-3,12,14-15,17-18H2,1H3,(H,30,34)(H,31,35)(H2,29,37,38)
InChIKeyGWWSPQFJXKQRJP-UHFFFAOYSA-N
XLogP2.96
TPSA153.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.79
LogP ≤ 52.96
H-Bond Donors ≤ 53
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-cyanophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4591672
4-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4194538
6-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]hexanamide
CID 3292192
4-[2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)butanamide
CID 3483890
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 4809907
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]sulfanylquinazolin-3-yl]propanamide
CID 46369775
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33329910
6-[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(2-phenylethyl)hexanamide
CID 22589887
N'-[(4-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108945727
2-[3-[2-(4-chlorophenyl)ethyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5079476
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-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 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) is 4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CCCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is GWWSPQFJXKQRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S3/c1-19-4-6-21(7-5-19)17-31-25(35)18-40-28-32-23-13-16-39-26(23)27(36)33(28)15-2-3-24(34)30-14-12-20-8-10-22(11-9-20)41(29,37)38/h4-11,13,16H,2-3,12,14-15,17-18H2,1H3,(H,30,34)(H,31,35)(H2,29,37,38).
What are the key properties of 4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide?
4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 613.79 g/mol, XLogP of 2.96, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 46370605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).