N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide

C25H28N4O4S3 — CID 10187343

IUPACN-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide
SMILESCCN(CC)CCOc1cc2ncnc(NS(=O)(=O)c3ccc(Sc4ccccc4)s3)c2cc1OC
InChIInChI=1S/C25H28N4O4S3/c1-4-29(5-2)13-14-33-22-16-20-19(15-21(22)32-3)25(27-17-26-20)28-36(30,31)24-12-11-23(35-24)34-18-9-7-6-8-10-18/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,26,27,28)
InChIKeyXDWVFWXADADRKU-UHFFFAOYSA-N
MW544.72 g/mol
LogP5.37
Rot. Bonds12

About N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide

N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide (PubChem CID 10187343) has the molecular formula C25H28N4O4S3 and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide
PubChem CID10187343
Molecular FormulaC25H28N4O4S3
Molecular Weight544.72 g/mol
Exact Mass544.13
IUPAC NameN-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide
SMILESCCN(CC)CCOc1cc2ncnc(NS(=O)(=O)c3ccc(Sc4ccccc4)s3)c2cc1OC
InChIInChI=1S/C25H28N4O4S3/c1-4-29(5-2)13-14-33-22-16-20-19(15-21(22)32-3)25(27-17-26-20)28-36(30,31)24-12-11-23(35-24)34-18-9-7-6-8-10-18/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,26,27,28)
InChIKeyXDWVFWXADADRKU-UHFFFAOYSA-N
XLogP5.37
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 129010594
N-[7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]-4-methoxybenzenesulfonamide
CID 10204016
ethyl N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]carbamate
CID 129010598
N-(6,7-dimethoxyquinazolin-4-yl)-N',N'-diethylethane-1,2-diamine
CID 21002974
N-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-2-methylbenzenesulfonamide
CID 10276098
6,7-dimethoxy-4-phenylsulfanylquinazoline
CID 141248835
4-N-[1-(butylamino)ethenyl]-1-N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]benzene-1,4-diamine
CID 168926826
N,N-diethyl-3-[6-methoxy-4-(5-nitrothiophen-2-yl)sulfanylquinolin-7-yl]oxypropan-1-amine
CID 58931471
1-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]-3-(2,4-difluorophenyl)urea
CID 129010604
6,7-dimethoxy-N-(2-propylphenyl)quinazolin-4-amine
CID 68916243
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
N-(4-chloro-2-fluorophenyl)-7-(2-ethylsulfonylethoxy)-6-methoxyquinazolin-4-amine
CID 18753444

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide?
The IUPAC name of N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide (CID 10187343) is N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide.
What is the SMILES notation for N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide?
The canonical SMILES for N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide is CCN(CC)CCOc1cc2ncnc(NS(=O)(=O)c3ccc(Sc4ccccc4)s3)c2cc1OC.
What is the InChIKey of N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide?
The InChIKey is XDWVFWXADADRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S3/c1-4-29(5-2)13-14-33-22-16-20-19(15-21(22)32-3)25(27-17-26-20)28-36(30,31)24-12-11-23(35-24)34-18-9-7-6-8-10-18/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,26,27,28).
What are the key properties of N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide?
N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide has a molecular weight of 544.72 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]-5-phenylsulfanylthiophene-2-sulfonamide is sourced from PubChem (CID 10187343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).