N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide

C28H33N3O3S2 — CID 139612983

IUPACN-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccsc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C28H33N3O3S2/c1-6-7-8-25-29-24-14-9-19(2)17-23(24)26(32)31(25)18-20-10-12-21(13-11-20)22-15-16-35-27(22)36(33,34)30-28(3,4)5/h9-17,30H,6-8,18H2,1-5H3
InChIKeyDMMRYACSFXARDE-UHFFFAOYSA-N
MW523.72 g/mol
LogP5.90
Rot. Bonds8

About N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide

N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide (PubChem CID 139612983) has the molecular formula C28H33N3O3S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide
PubChem CID139612983
Molecular FormulaC28H33N3O3S2
Molecular Weight523.72 g/mol
Exact Mass523.20
IUPAC NameN-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide
SMILESCCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccsc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C28H33N3O3S2/c1-6-7-8-25-29-24-14-9-19(2)17-23(24)26(32)31(25)18-20-10-12-21(13-11-20)22-15-16-35-27(22)36(33,34)30-28(3,4)5/h9-17,30H,6-8,18H2,1-5H3
InChIKeyDMMRYACSFXARDE-UHFFFAOYSA-N
XLogP5.90
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2-butyl-6-methyl-3-[[4-[4-(2H-tetrazol-5-yl)thiophen-3-yl]phenyl]methyl]quinazolin-4-one;dihydrogen phosphate
CID 23716304
N-tert-butyl-2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzenesulfonamide
CID 10529180
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
[2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate
CID 19099543
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-(thiophen-2-yloxymethyl)quinazolin-4-one
CID 19099546
2-butyl-6-[(3-methylphenoxy)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19100846
2-butyl-6-hydroxy-3-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 23585797
2-[5-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]indole-1-carbonyl]-3,6-dichlorobenzoic acid
CID 19804256
N-[3-[[4-(4-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-2,2-dimethylpropanamide
CID 3188297
2-butyl-3-[[4-[[2-chloro-3-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]methyl]-6-methylquinazolin-4-one
CID 67756659
6-acetyl-2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 15233930
2-butyl-6-nitro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 131718095

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide (CID 139612983) is N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide is CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccsc2S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is DMMRYACSFXARDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S2/c1-6-7-8-25-29-24-14-9-19(2)17-23(24)26(32)31(25)18-20-10-12-21(13-11-20)22-15-16-35-27(22)36(33,34)30-28(3,4)5/h9-17,30H,6-8,18H2,1-5H3.
What are the key properties of N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide?
N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 523.72 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 139612983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).