1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea

C20H13Cl2N3OS — CID 121080546

IUPAC1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C20H13Cl2N3OS/c21-14-7-6-12(9-15(14)22)23-19(26)25-20-24-18-13-3-1-2-10-4-5-11(17(10)13)8-16(18)27-20/h1-3,6-9H,4-5H2,(H2,23,24,25,26)
InChIKeyWLWZNCGIZZMXGM-UHFFFAOYSA-N
MW414.32 g/mol
LogP6.50
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea

1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea (PubChem CID 121080546) has the molecular formula C20H13Cl2N3OS and a molecular weight of 414.32 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
PubChem CID121080546
Molecular FormulaC20H13Cl2N3OS
Molecular Weight414.32 g/mol
Exact Mass413.02
IUPAC Name1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2c(cc3c4c(cccc42)CC3)s1
InChIInChI=1S/C20H13Cl2N3OS/c21-14-7-6-12(9-15(14)22)23-19(26)25-20-24-18-13-3-1-2-10-4-5-11(17(10)13)8-16(18)27-20/h1-3,6-9H,4-5H2,(H2,23,24,25,26)
InChIKeyWLWZNCGIZZMXGM-UHFFFAOYSA-N
XLogP6.50
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.32
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea with MolForge

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)acetamide
CID 41340489
1-[(4-fluorophenyl)methyl]-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea
CID 121082272
N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)furan-2-carboxamide
CID 3641742
3,5-dimethoxy-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4098299
5-(furan-2-yl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)-1,2-oxazole-3-carboxamide
CID 121082941
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide
CID 16830616
4-(4-chlorophenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)butanamide
CID 41319585
2-(benzenesulfonamido)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 121040698
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 27602410
1-(2-methylsulfanylphenyl)sulfonyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)piperidine-4-carboxamide
CID 16828255
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4294054
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4524435

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea (CID 121080546) is 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2c(cc3c4c(cccc42)CC3)s1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea?
The InChIKey is WLWZNCGIZZMXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3OS/c21-14-7-6-12(9-15(14)22)23-19(26)25-20-24-18-13-3-1-2-10-4-5-11(17(10)13)8-16(18)27-20/h1-3,6-9H,4-5H2,(H2,23,24,25,26).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea?
1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea has a molecular weight of 414.32 g/mol, XLogP of 6.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)urea is sourced from PubChem (CID 121080546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).