1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea

C25H23ClN6O2S — CID 67728158

IUPAC1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea
SMILESCCc1cc2c(s1)-n1c(nnc1CNC(=O)Nc1ccc(OC)cc1)CN=C2c1ccccc1Cl
InChIInChI=1S/C25H23ClN6O2S/c1-3-17-12-19-23(18-6-4-5-7-20(18)26)27-13-21-30-31-22(32(21)24(19)35-17)14-28-25(33)29-15-8-10-16(34-2)11-9-15/h4-12H,3,13-14H2,1-2H3,(H2,28,29,33)
InChIKeyBBTHNXUEDCDOTA-UHFFFAOYSA-N
MW507.02 g/mol
LogP5.23
Rot. Bonds6

About 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea

1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 67728158) has the molecular formula C25H23ClN6O2S and a molecular weight of 507.02 g/mol. Its IUPAC name is 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea
PubChem CID67728158
Molecular FormulaC25H23ClN6O2S
Molecular Weight507.02 g/mol
Exact Mass506.13
IUPAC Name1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea
SMILESCCc1cc2c(s1)-n1c(nnc1CNC(=O)Nc1ccc(OC)cc1)CN=C2c1ccccc1Cl
InChIInChI=1S/C25H23ClN6O2S/c1-3-17-12-19-23(18-6-4-5-7-20(18)26)27-13-21-30-31-22(32(21)24(19)35-17)14-28-25(33)29-15-8-10-16(34-2)11-9-15/h4-12H,3,13-14H2,1-2H3,(H2,28,29,33)
InChIKeyBBTHNXUEDCDOTA-UHFFFAOYSA-N
XLogP5.23
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea (CID 67728158) is 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea is CCc1cc2c(s1)-n1c(nnc1CNC(=O)Nc1ccc(OC)cc1)CN=C2c1ccccc1Cl.
What is the InChIKey of 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is BBTHNXUEDCDOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2S/c1-3-17-12-19-23(18-6-4-5-7-20(18)26)27-13-21-30-31-22(32(21)24(19)35-17)14-28-25(33)29-15-8-10-16(34-2)11-9-15/h4-12H,3,13-14H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea?
1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 507.02 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 67728158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).