11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one

C18H13BrN4OS — CID 135454104

IUPAC11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one
SMILESCc1cc(-c2ccc(Br)cc2)c2c(n1)sc1c3n(c(=O)nc12)CCN3
InChIInChI=1S/C18H13BrN4OS/c1-9-8-12(10-2-4-11(19)5-3-10)13-14-15(25-17(13)21-9)16-20-6-7-23(16)18(24)22-14/h2-5,8,20H,6-7H2,1H3
InChIKeyZYGJJFQGIMUUNC-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.17
Rot. Bonds1

About 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one

11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one (PubChem CID 135454104) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one.

Molecular Properties

Compound Name11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one
PubChem CID135454104
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC Name11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one
SMILESCc1cc(-c2ccc(Br)cc2)c2c(n1)sc1c3n(c(=O)nc12)CCN3
InChIInChI=1S/C18H13BrN4OS/c1-9-8-12(10-2-4-11(19)5-3-10)13-14-15(25-17(13)21-9)16-20-6-7-23(16)18(24)22-14/h2-5,8,20H,6-7H2,1H3
InChIKeyZYGJJFQGIMUUNC-UHFFFAOYSA-N
XLogP4.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one with MolForge

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Related Compounds

12-(4-bromophenyl)-14-methyl-17-thia-3,7,9,15-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,9,11,13,15-pentaene-8-thione
CID 135535270
13-(4-bromophenyl)-11-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10(15),11,13-pentaene-7-thione
CID 135482360
13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid
CID 110193555
13-(4-chlorophenyl)-6-methoxy-11-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carboxylic acid;dihydrate
CID 110193554
8-(bromomethyl)-7-methyl-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-one
CID 171559641
propan-2-yl 4-(4-bromophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylate
CID 10028926
3-amino-4-(4-bromophenyl)-N,N-diethyl-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 14510427
4-(4-bromophenyl)-N,N-diethyl-6-methyl-3-(morpholin-4-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxamide
CID 110193624
11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 13297345
4-(4-bromophenyl)-3-[[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]amino]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
CID 10411997
9-iodo-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-one
CID 135509676
4-(4-chlorophenyl)-6-methyl-3-(piperidin-1-ylmethylideneamino)thieno[2,3-b]pyridine-2-carboxylic acid;piperidine
CID 110193590

Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one?
The IUPAC name of 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one (CID 135454104) is 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one.
What is the SMILES notation for 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one?
The canonical SMILES for 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one is Cc1cc(-c2ccc(Br)cc2)c2c(n1)sc1c3n(c(=O)nc12)CCN3.
What is the InChIKey of 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one?
The InChIKey is ZYGJJFQGIMUUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c1-9-8-12(10-2-4-11(19)5-3-10)13-14-15(25-17(13)21-9)16-20-6-7-23(16)18(24)22-14/h2-5,8,20H,6-7H2,1H3.
What are the key properties of 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one?
11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one has a molecular weight of 413.30 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-13-methyl-16-thia-3,6,8,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,8,10,12,14-pentaen-7-one is sourced from PubChem (CID 135454104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).