[7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate

C25H22ClN5O2S — CID 67801033

IUPAC[7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate
SMILESCCc1cc2c(s1)-n1c(C)nnc1C(OC(=O)Nc1cccc(C)c1)N=C2c1ccccc1Cl
InChIInChI=1S/C25H22ClN5O2S/c1-4-17-13-19-21(18-10-5-6-11-20(18)26)28-23(22-30-29-15(3)31(22)24(19)34-17)33-25(32)27-16-9-7-8-14(2)12-16/h5-13,23H,4H2,1-3H3,(H,27,32)
InChIKeyNNRHXUWFZDAQLG-UHFFFAOYSA-N
MW492.00 g/mol
LogP6.26
Rot. Bonds4

About [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate

[7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate (PubChem CID 67801033) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate
PubChem CID67801033
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC Name[7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate
SMILESCCc1cc2c(s1)-n1c(C)nnc1C(OC(=O)Nc1cccc(C)c1)N=C2c1ccccc1Cl
InChIInChI=1S/C25H22ClN5O2S/c1-4-17-13-19-21(18-10-5-6-11-20(18)26)28-23(22-30-29-15(3)31(22)24(19)34-17)33-25(32)27-16-9-7-8-14(2)12-16/h5-13,23H,4H2,1-3H3,(H,27,32)
InChIKeyNNRHXUWFZDAQLG-UHFFFAOYSA-N
XLogP6.26
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate with MolForge

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Related Compounds

[5-(2-chlorophenyl)-7-ethyl-1-methyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-3-yl] N-(3-methylphenyl)carbamate
CID 67801028
methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
CID 70370201
methyl 3-[7-(2-chlorophenyl)-13-methyl-4-morpholin-4-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
CID 70370157
1-[4-[2-[7-(2-chlorophenyl)-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]phenyl]-2-methylpropan-2-ol
CID 14649625
7-(2-chlorophenyl)-4-iodo-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851914
(2R,3R,4R,5R,6R)-6-[[(4S)-8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124545367
9-benzyl-7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 18917635
1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 19085247
1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
CID 19085342
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
1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 67898930
methyl 9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-carboxylate
CID 168814204

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate?
The IUPAC name of [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate (CID 67801033) is [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate.
What is the SMILES notation for [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate?
The canonical SMILES for [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate is CCc1cc2c(s1)-n1c(C)nnc1C(OC(=O)Nc1cccc(C)c1)N=C2c1ccccc1Cl.
What is the InChIKey of [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate?
The InChIKey is NNRHXUWFZDAQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-4-17-13-19-21(18-10-5-6-11-20(18)26)28-23(22-30-29-15(3)31(22)24(19)34-17)33-25(32)27-16-9-7-8-14(2)12-16/h5-13,23H,4H2,1-3H3,(H,27,32).
What are the key properties of [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate?
[7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate has a molecular weight of 492.00 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl] N-(3-methylphenyl)carbamate is sourced from PubChem (CID 67801033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).