4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

C27H28N6O4S2 — CID 162728408

IUPAC4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCOc1cc2nc(-n3cc(-c4ccc(S(=O)(=O)NCCN(C)C)cc4)cn3)nc(-c3ccsc3)c2cc1OC
InChIInChI=1S/C27H28N6O4S2/c1-32(2)11-10-29-39(34,35)21-7-5-18(6-8-21)20-15-28-33(16-20)27-30-23-14-25(37-4)24(36-3)13-22(23)26(31-27)19-9-12-38-17-19/h5-9,12-17,29H,10-11H2,1-4H3
InChIKeyAPHKMOHPRVLMKJ-UHFFFAOYSA-N
MW564.69 g/mol
LogP4.07
Rot. Bonds10

About 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 162728408) has the molecular formula C27H28N6O4S2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID162728408
Molecular FormulaC27H28N6O4S2
Molecular Weight564.69 g/mol
Exact Mass564.16
IUPAC Name4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCOc1cc2nc(-n3cc(-c4ccc(S(=O)(=O)NCCN(C)C)cc4)cn3)nc(-c3ccsc3)c2cc1OC
InChIInChI=1S/C27H28N6O4S2/c1-32(2)11-10-29-39(34,35)21-7-5-18(6-8-21)20-15-28-33(16-20)27-30-23-14-25(37-4)24(36-3)13-22(23)26(31-27)19-9-12-38-17-19/h5-9,12-17,29H,10-11H2,1-4H3
InChIKeyAPHKMOHPRVLMKJ-UHFFFAOYSA-N
XLogP4.07
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-methoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-7-phenylmethoxy-4-thiophen-3-ylquinazoline
CID 178107748
N-[2-(dimethylamino)ethyl]-4-pyridin-4-ylbenzenesulfonamide
CID 110454140
N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100758452
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline
CID 178146084
3,4-dimethyl-N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]benzenesulfonamide
CID 122277014
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
6,7-dimethoxy-2-thiophen-3-ylquinoline-4-carboxylic acid
CID 18073660
N-[2-(dimethylamino)ethyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 95969876
N-[2-(dimethylamino)ethyl]-4-(3-hydroxypropyl)benzenesulfonamide
CID 39387794
4-(3-acetylphenyl)-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 110454141
N-[2-(dimethylamino)ethyl]-4-ethoxybenzenesulfonamide
CID 7528966

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 162728408) is 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is COc1cc2nc(-n3cc(-c4ccc(S(=O)(=O)NCCN(C)C)cc4)cn3)nc(-c3ccsc3)c2cc1OC.
What is the InChIKey of 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is APHKMOHPRVLMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S2/c1-32(2)11-10-29-39(34,35)21-7-5-18(6-8-21)20-15-28-33(16-20)27-30-23-14-25(37-4)24(36-3)13-22(23)26(31-27)19-9-12-38-17-19/h5-9,12-17,29H,10-11H2,1-4H3.
What are the key properties of 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 564.69 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 162728408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).