11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione

C20H12ClN3O3S — CID 139030793

IUPAC11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1cccc(Cl)c1)c1c(c3ccccc3oc1=O)N2
InChIInChI=1S/C20H12ClN3O3S/c21-10-5-3-4-9(8-10)13-14-16(11-6-1-2-7-12(11)27-19(14)26)22-17-15(13)18(25)24-20(28)23-17/h1-8,13H,(H3,22,23,24,25,28)
InChIKeyRQHQGXXFJFLMAS-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.43
Rot. Bonds1

About 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione

11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione (PubChem CID 139030793) has the molecular formula C20H12ClN3O3S and a molecular weight of 409.85 g/mol. Its IUPAC name is 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione.

Molecular Properties

Compound Name11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione
PubChem CID139030793
Molecular FormulaC20H12ClN3O3S
Molecular Weight409.85 g/mol
Exact Mass409.03
IUPAC Name11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione
SMILESO=c1[nH]c(=S)[nH]c2c1C(c1cccc(Cl)c1)c1c(c3ccccc3oc1=O)N2
InChIInChI=1S/C20H12ClN3O3S/c21-10-5-3-4-9(8-10)13-14-16(11-6-1-2-7-12(11)27-19(14)26)22-17-15(13)18(25)24-20(28)23-17/h1-8,13H,(H3,22,23,24,25,28)
InChIKeyRQHQGXXFJFLMAS-UHFFFAOYSA-N
XLogP4.43
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione 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

4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile
CID 139030803
2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
CID 137019051
8-(3-chlorophenyl)-6-methyl-4-phenyl-12-sulfanylidene-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-10-one
CID 137250235
11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
CID 137192278
ethyl (4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1049916
(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
CID 137085351
12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
CID 156905714
(4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 1261430
4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
CID 11567375
13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 2945209
(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7248128
2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one
CID 164576350

Frequently Asked Questions

What is the IUPAC name of 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione?
The IUPAC name of 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione (CID 139030793) is 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione.
What is the SMILES notation for 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione?
The canonical SMILES for 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione is O=c1[nH]c(=S)[nH]c2c1C(c1cccc(Cl)c1)c1c(c3ccccc3oc1=O)N2.
What is the InChIKey of 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione?
The InChIKey is RQHQGXXFJFLMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3S/c21-10-5-3-4-9(8-10)13-14-16(11-6-1-2-7-12(11)27-19(14)26)22-17-15(13)18(25)24-20(28)23-17/h1-8,13H,(H3,22,23,24,25,28).
What are the key properties of 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione?
11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione has a molecular weight of 409.85 g/mol, XLogP of 4.43, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione is sourced from PubChem (CID 139030793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).