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

C21H19N3O4S3 — CID 67966332

IUPAC1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
SMILESCC1CC=C(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4ccc(S)cc4c3=O)cc2)S1
InChIInChI=1S/C21H19N3O4S3/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/h3-13,29H,2H2,1H3,(H2,22,23,26)
InChIKeyUMZMUPRPLCOADV-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.10
Rot. Bonds4

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

1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea (PubChem CID 67966332) has the molecular formula C21H19N3O4S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
PubChem CID67966332
Molecular FormulaC21H19N3O4S3
Molecular Weight473.60 g/mol
Exact Mass473.05
IUPAC Name1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea
SMILESCC1CC=C(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4ccc(S)cc4c3=O)cc2)S1
InChIInChI=1S/C21H19N3O4S3/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/h3-13,29H,2H2,1H3,(H2,22,23,26)
InChIKeyUMZMUPRPLCOADV-UHFFFAOYSA-N
XLogP4.10
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea?
The IUPAC name of 1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea (CID 67966332) is 1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea?
The canonical SMILES for 1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea is CC1CC=C(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4ccc(S)cc4c3=O)cc2)S1.
What is the InChIKey of 1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea?
The InChIKey is UMZMUPRPLCOADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S3/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/h3-13,29H,2H2,1H3,(H2,22,23,26).
What are the key properties of 1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea?
1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea has a molecular weight of 473.60 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-2,3-dihydrothiophen-5-yl)sulfonyl]-3-[4-(1-oxo-7-sulfanylisoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 67966332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).