1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

C22H20ClN3O3S2 — CID 142210525

IUPAC1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
SMILESC=C(Cl)S/C(=C\C)SNC(=O)Nc1ccc(N2C(=O)Cc3cc(C)ccc3C2=O)cc1
InChIInChI=1S/C22H20ClN3O3S2/c1-4-20(30-14(3)23)31-25-22(29)24-16-6-8-17(9-7-16)26-19(27)12-15-11-13(2)5-10-18(15)21(26)28/h4-11H,3,12H2,1-2H3,(H2,24,25,29)/b20-4+
InChIKeyCTUOFASSGQZPAO-LRNAUUFOSA-N
MW474.01 g/mol
LogP5.80
Rot. Bonds6

About 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea

1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (PubChem CID 142210525) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
PubChem CID142210525
Molecular FormulaC22H20ClN3O3S2
Molecular Weight474.01 g/mol
Exact Mass473.06
IUPAC Name1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
SMILESC=C(Cl)S/C(=C\C)SNC(=O)Nc1ccc(N2C(=O)Cc3cc(C)ccc3C2=O)cc1
InChIInChI=1S/C22H20ClN3O3S2/c1-4-20(30-14(3)23)31-25-22(29)24-16-6-8-17(9-7-16)26-19(27)12-15-11-13(2)5-10-18(15)21(26)28/h4-11H,3,12H2,1-2H3,(H2,24,25,29)/b20-4+
InChIKeyCTUOFASSGQZPAO-LRNAUUFOSA-N
XLogP5.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea
CID 142210283
1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea
CID 142210246
1-[4-(6-chloro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(4,5-dichlorothiophen-2-yl)sulfonylurea
CID 20799264
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
CID 71072466
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(7-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
CID 67966427
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]phenyl]urea
CID 20799656
1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
CID 142210175
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
CID 20799652
N-hydroxy-1,3-dioxo-2-phenyl-4H-isoquinoline-6-carboxamide
CID 158727140
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea
CID 20799660
1-(1-methyl-2-oxo-3H-indol-5-yl)-3-(4-methylphenyl)urea
CID 30375662

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?
The IUPAC name of 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea (CID 142210525) is 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?
The canonical SMILES for 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is C=C(Cl)S/C(=C\C)SNC(=O)Nc1ccc(N2C(=O)Cc3cc(C)ccc3C2=O)cc1.
What is the InChIKey of 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?
The InChIKey is CTUOFASSGQZPAO-LRNAUUFOSA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-4-20(30-14(3)23)31-25-22(29)24-16-6-8-17(9-7-16)26-19(27)12-15-11-13(2)5-10-18(15)21(26)28/h4-11H,3,12H2,1-2H3,(H2,24,25,29)/b20-4+.
What are the key properties of 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea?
1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea has a molecular weight of 474.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea is sourced from PubChem (CID 142210525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).