11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C17H16N4OS — CID 46274569

IUPAC11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1oc2ncn3nc(-c4csc5c4CCCC5)nc3c2c1C
InChIInChI=1S/C17H16N4OS/c1-9-10(2)22-17-14(9)16-19-15(20-21(16)8-18-17)12-7-23-13-6-4-3-5-11(12)13/h7-8H,3-6H2,1-2H3
InChIKeyBNVBFDMNPWIGJV-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.09
Rot. Bonds1

About 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 46274569) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID46274569
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1oc2ncn3nc(-c4csc5c4CCCC5)nc3c2c1C
InChIInChI=1S/C17H16N4OS/c1-9-10(2)22-17-14(9)16-19-15(20-21(16)8-18-17)12-7-23-13-6-4-3-5-11(12)13/h7-8H,3-6H2,1-2H3
InChIKeyBNVBFDMNPWIGJV-UHFFFAOYSA-N
XLogP4.09
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

14,14-Dimethyl-7-methylsulfanyl-10-oxa-13-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 660656
(1E)-N-[(8,9-diphenylfuro[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methoxy]-1-(thiophen-2-yl)ethanimine
CID 5726302
Cambridge id 5229379
CID 14709691
14,14-Dimethyl-10-oxa-13-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 604300
4-(4-Fluorophenyl)-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 20899675
8,9-Diphenyl-2-(thiophen-2-yl)furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 1224178
8,9-Bis(4-methoxyphenyl)-2-(thiophen-2-yl)furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 1224221
N-(1-{11,12-dimethyl-10-oxa-3,5,6,8-tetraazatricyclo[7.3.0.0(2),]dodeca-1(9),2,4,7,11-pentaen-4-yl}-2-methylpropyl)-5-methylthiophene-3-carboxamide
CID 110224306
2-Oxa-5-thia-11,13,14,16-tetraazatetracyclo[7.7.0.0(3,8).0(10,14)]hexadeca-1(9),3(8),10,12,15-pentaene, 6,6,12-trimethyl-
CID 608183
5,10,10-Trimethyl-10,11-dihydro-8H-thiopyrano[4',3':4,5]furo[3,2-E][1,2,4]triazolo[1,5-c]pyrimidine
CID 608353
N-{[8,9-bis(4-methoxyphenyl)furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}-1-(thiophen-2-yl)ethan-1-imine
CID 1418375
4-Ethyl-11,12-diphenyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 1872367

Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 46274569) is 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1oc2ncn3nc(-c4csc5c4CCCC5)nc3c2c1C.
What is the InChIKey of 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BNVBFDMNPWIGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-9-10(2)22-17-14(9)16-19-15(20-21(16)8-18-17)12-7-23-13-6-4-3-5-11(12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 324.41 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 46274569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).