2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C30H31N5O4S2 — CID 3942178

IUPAC2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C30H31N5O4S2/c1-20-15-21(2)17-23(16-20)35-29(37)25-11-5-6-12-26(25)33-30(35)40-19-28(36)32-22-9-8-10-24(18-22)41(38,39)34-27-13-4-3-7-14-31-27/h5-6,8-12,15-18H,3-4,7,13-14,19H2,1-2H3,(H,31,34)(H,32,36)
InChIKeyCCUFDKXYUWYIMA-UHFFFAOYSA-N
MW589.74 g/mol
LogP4.98
Rot. Bonds7

About 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 3942178) has the molecular formula C30H31N5O4S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID3942178
Molecular FormulaC30H31N5O4S2
Molecular Weight589.74 g/mol
Exact Mass589.18
IUPAC Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C30H31N5O4S2/c1-20-15-21(2)17-23(16-20)35-29(37)25-11-5-6-12-26(25)33-30(35)40-19-28(36)32-22-9-8-10-24(18-22)41(38,39)34-27-13-4-3-7-14-31-27/h5-6,8-12,15-18H,3-4,7,13-14,19H2,1-2H3,(H,31,34)(H,32,36)
InChIKeyCCUFDKXYUWYIMA-UHFFFAOYSA-N
XLogP4.98
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 3942178) is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(S(=O)(=O)NC4=NCCCCC4)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is CCUFDKXYUWYIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S2/c1-20-15-21(2)17-23(16-20)35-29(37)25-11-5-6-12-26(25)33-30(35)40-19-28(36)32-22-9-8-10-24(18-22)41(38,39)34-27-13-4-3-7-14-31-27/h5-6,8-12,15-18H,3-4,7,13-14,19H2,1-2H3,(H,31,34)(H,32,36).
What are the key properties of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 589.74 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 3942178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).