7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide

C21H22ClN5O3S — CID 21442756

IUPAC7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide
SMILESCCc1cc2c(s1)-n1nc(C(=O)NCCOC)nc1C(OC)N=C2c1ccccc1Cl
InChIInChI=1S/C21H22ClN5O3S/c1-4-12-11-14-16(13-7-5-6-8-15(13)22)24-20(30-3)18-25-17(19(28)23-9-10-29-2)26-27(18)21(14)31-12/h5-8,11,20H,4,9-10H2,1-3H3,(H,23,28)
InChIKeyNPSFEBPGIXTMKU-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.42
Rot. Bonds7

About 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide

7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide (PubChem CID 21442756) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide
PubChem CID21442756
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide
SMILESCCc1cc2c(s1)-n1nc(C(=O)NCCOC)nc1C(OC)N=C2c1ccccc1Cl
InChIInChI=1S/C21H22ClN5O3S/c1-4-12-11-14-16(13-7-5-6-8-15(13)22)24-20(30-3)18-25-17(19(28)23-9-10-29-2)26-27(18)21(14)31-12/h5-8,11,20H,4,9-10H2,1-3H3,(H,23,28)
InChIKeyNPSFEBPGIXTMKU-UHFFFAOYSA-N
XLogP3.42
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chlorophenyl)-7-ethyl-1-methyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-ol
CID 142641555
[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
[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
[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413400
2-(2-chlorophenyl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
CID 49371122
[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413393
5-(2-chlorophenyl)-7-ethyl-2,3-dihydrothieno[2,3-e][1,4]diazepine-1-carbonyl chloride;hydrochloride
CID 21451007
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
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
3-(2-chlorophenyl)-1-(4-methoxyphenyl)-N-propylpyrazole-5-carboxamide
CID 42759384
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(furan-2-yl)-N-(2-methoxyethyl)-2-methylpyrrole-3-carboxamide
CID 58740433
2-(2,6-dichlorophenyl)-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 52899426

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide?
The IUPAC name of 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide (CID 21442756) is 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide.
What is the SMILES notation for 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide?
The canonical SMILES for 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide is CCc1cc2c(s1)-n1nc(C(=O)NCCOC)nc1C(OC)N=C2c1ccccc1Cl.
What is the InChIKey of 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide?
The InChIKey is NPSFEBPGIXTMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-4-12-11-14-16(13-7-5-6-8-15(13)22)24-20(30-3)18-25-17(19(28)23-9-10-29-2)26-27(18)21(14)31-12/h5-8,11,20H,4,9-10H2,1-3H3,(H,23,28).
What are the key properties of 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide?
7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-ethyl-9-methoxy-N-(2-methoxyethyl)-3-thia-1,8,11,13-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-12-carboxamide is sourced from PubChem (CID 21442756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).