1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea

C21H17N3O4S3 — CID 71072410

IUPAC1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4ccc(S)cc4c3=O)cc2)s1
InChIInChI=1S/C21H17N3O4S3/c1-13-2-9-19(30-13)31(27,28)23-21(26)22-15-4-6-16(7-5-15)24-11-10-14-3-8-17(29)12-18(14)20(24)25/h2-12,29H,1H3,(H2,22,23,26)
InChIKeyUDQIYYNBUOOFNE-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.16
Rot. Bonds4

About 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea

1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea (PubChem CID 71072410) has the molecular formula C21H17N3O4S3 and a molecular weight of 471.59 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
PubChem CID71072410
Molecular FormulaC21H17N3O4S3
Molecular Weight471.59 g/mol
Exact Mass471.04
IUPAC Name1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4ccc(S)cc4c3=O)cc2)s1
InChIInChI=1S/C21H17N3O4S3/c1-13-2-9-19(30-13)31(27,28)23-21(26)22-15-4-6-16(7-5-15)24-11-10-14-3-8-17(29)12-18(14)20(24)25/h2-12,29H,1H3,(H2,22,23,26)
InChIKeyUDQIYYNBUOOFNE-UHFFFAOYSA-N
XLogP4.16
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
CID 20800177
1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
CID 67966332
1-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 20799530
1-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-propylthiophen-2-yl)sulfonylurea
CID 58998452
5-[[4-(6-amino-7-fluoro-1-oxoisoquinolin-2-yl)phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
CID 141225924
5-[[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]carbamoylsulfamoyl]thiophene-2-carboxamide
CID 58998445
1-[4-[7-(cyclopropylmethylamino)-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 71072469
1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 67966337
1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 70956608
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]phenyl]urea
CID 20799673
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-5-methyl-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
CID 11489278
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
CID 20799830

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea?
The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea (CID 71072410) is 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4ccc(S)cc4c3=O)cc2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea?
The InChIKey is UDQIYYNBUOOFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S3/c1-13-2-9-19(30-13)31(27,28)23-21(26)22-15-4-6-16(7-5-15)24-11-10-14-3-8-17(29)12-18(14)20(24)25/h2-12,29H,1H3,(H2,22,23,26).
What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea?
1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea has a molecular weight of 471.59 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 71072410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).