1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea

C23H21ClFN3O3S2 — CID 142210283

IUPAC1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea
SMILESC=C(SNC(=O)Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)c(C)c1)S/C(Cl)=C\CC
InChIInChI=1S/C23H21ClFN3O3S2/c1-4-5-20(24)32-14(3)33-27-23(31)26-17-8-9-19(13(2)10-17)28-21(29)11-15-6-7-16(25)12-18(15)22(28)30/h5-10,12H,3-4,11H2,1-2H3,(H2,26,27,31)/b20-5-
InChIKeyWGHPAMHFCCRERJ-SDPNRITHSA-N
MW506.02 g/mol
LogP6.33
Rot. Bonds7

About 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea

1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea (PubChem CID 142210283) has the molecular formula C23H21ClFN3O3S2 and a molecular weight of 506.02 g/mol. Its IUPAC name is 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea.

Molecular Properties

Compound Name1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea
PubChem CID142210283
Molecular FormulaC23H21ClFN3O3S2
Molecular Weight506.02 g/mol
Exact Mass505.07
IUPAC Name1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea
SMILESC=C(SNC(=O)Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)c(C)c1)S/C(Cl)=C\CC
InChIInChI=1S/C23H21ClFN3O3S2/c1-4-5-20(24)32-14(3)33-27-23(31)26-17-8-9-19(13(2)10-17)28-21(29)11-15-6-7-16(25)12-18(15)22(28)30/h5-10,12H,3-4,11H2,1-2H3,(H2,26,27,31)/b20-5-
InChIKeyWGHPAMHFCCRERJ-SDPNRITHSA-N
XLogP6.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 56.33
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-[(E)-1-(1-chloroethenylsulfanyl)prop-1-enyl]sulfanyl-3-[4-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
CID 142210525
1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
CID 142210175
1-[4-[1,3-dioxo-6-(propylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 67966387
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 19169546
1-[(4-fluorophenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38203655
2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione
CID 43123740
N-[3-chloro-4-(5-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-4-methyl-1H-pyrazole-5-carboxamide
CID 127026474
1-[4-[6-(2-aminoethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
CID 67966543
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-phenoxyacetamide
CID 19169553
1-[4-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea
CID 20799297
4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid
CID 122092019
1-(2-bromo-4-fluorophenyl)-3-(3,4-dimethylphenyl)urea
CID 46859753

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea?
The IUPAC name of 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea (CID 142210283) is 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea.
What is the SMILES notation for 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea?
The canonical SMILES for 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea is C=C(SNC(=O)Nc1ccc(N2C(=O)Cc3ccc(F)cc3C2=O)c(C)c1)S/C(Cl)=C\CC.
What is the InChIKey of 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea?
The InChIKey is WGHPAMHFCCRERJ-SDPNRITHSA-N. The full InChI is InChI=1S/C23H21ClFN3O3S2/c1-4-5-20(24)32-14(3)33-27-23(31)26-17-8-9-19(13(2)10-17)28-21(29)11-15-6-7-16(25)12-18(15)22(28)30/h5-10,12H,3-4,11H2,1-2H3,(H2,26,27,31)/b20-5-.
What are the key properties of 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea?
1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea has a molecular weight of 506.02 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-1-chlorobut-1-enyl]sulfanylethenylsulfanyl]-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)-3-methylphenyl]urea is sourced from PubChem (CID 142210283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).