1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea

C22H17ClN4O2S2 — CID 142210221

IUPAC1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea
SMILESO=C(NSc1ccc(Cl)s1)Nc1ccc(-n2c3c(c4ccccc4c2=O)CNC3)cc1
InChIInChI=1S/C22H17ClN4O2S2/c23-19-9-10-20(30-19)31-26-22(29)25-13-5-7-14(8-6-13)27-18-12-24-11-17(18)15-3-1-2-4-16(15)21(27)28/h1-10,24H,11-12H2,(H2,25,26,29)
InChIKeyJFHRZYBWPDKSIL-UHFFFAOYSA-N
MW468.99 g/mol
LogP5.14
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea (PubChem CID 142210221) has the molecular formula C22H17ClN4O2S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea
PubChem CID142210221
Molecular FormulaC22H17ClN4O2S2
Molecular Weight468.99 g/mol
Exact Mass468.05
IUPAC Name1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea
SMILESO=C(NSc1ccc(Cl)s1)Nc1ccc(-n2c3c(c4ccccc4c2=O)CNC3)cc1
InChIInChI=1S/C22H17ClN4O2S2/c23-19-9-10-20(30-19)31-26-22(29)25-13-5-7-14(8-6-13)27-18-12-24-11-17(18)15-3-1-2-4-16(15)21(27)28/h1-10,24H,11-12H2,(H2,25,26,29)
InChIKeyJFHRZYBWPDKSIL-UHFFFAOYSA-N
XLogP5.14
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea (CID 142210221) is 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea is O=C(NSc1ccc(Cl)s1)Nc1ccc(-n2c3c(c4ccccc4c2=O)CNC3)cc1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea?
The InChIKey is JFHRZYBWPDKSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S2/c23-19-9-10-20(30-19)31-26-22(29)25-13-5-7-14(8-6-13)27-18-12-24-11-17(18)15-3-1-2-4-16(15)21(27)28/h1-10,24H,11-12H2,(H2,25,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea has a molecular weight of 468.99 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfanyl-3-[4-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)phenyl]urea is sourced from PubChem (CID 142210221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).