N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C29H33N5O4S2 — CID 2468017

IUPACN-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(S(=O)(=O)N(C)C)ccc2C)cc1
InChIInChI=1S/C29H33N5O4S2/c1-6-33(7-2)22-15-13-21(14-16-22)30-27(35)19-39-29-31-25-11-9-8-10-24(25)28(36)34(29)26-18-23(17-12-20(26)3)40(37,38)32(4)5/h8-18H,6-7,19H2,1-5H3,(H,30,35)
InChIKeyNAJGINGKDWOOAW-UHFFFAOYSA-N
MW579.75 g/mol
LogP4.52
Rot. Bonds10

About N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2468017) has the molecular formula C29H33N5O4S2 and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2468017
Molecular FormulaC29H33N5O4S2
Molecular Weight579.75 g/mol
Exact Mass579.20
IUPAC NameN-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(S(=O)(=O)N(C)C)ccc2C)cc1
InChIInChI=1S/C29H33N5O4S2/c1-6-33(7-2)22-15-13-21(14-16-22)30-27(35)19-39-29-31-25-11-9-8-10-24(25)28(36)34(29)26-18-23(17-12-20(26)3)40(37,38)32(4)5/h8-18H,6-7,19H2,1-5H3,(H,30,35)
InChIKeyNAJGINGKDWOOAW-UHFFFAOYSA-N
XLogP4.52
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2468017) is N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is CCN(CC)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(S(=O)(=O)N(C)C)ccc2C)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is NAJGINGKDWOOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S2/c1-6-33(7-2)22-15-13-21(14-16-22)30-27(35)19-39-29-31-25-11-9-8-10-24(25)28(36)34(29)26-18-23(17-12-20(26)3)40(37,38)32(4)5/h8-18H,6-7,19H2,1-5H3,(H,30,35).
What are the key properties of N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 579.75 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-[3-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2468017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).