N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide

C17H14BrN5OS2 — CID 1170318

IUPACN-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
SMILESCc1sc2ncn3c(SCC(=O)Nc4ccc(Br)cc4)nnc3c2c1C
InChIInChI=1S/C17H14BrN5OS2/c1-9-10(2)26-16-14(9)15-21-22-17(23(15)8-19-16)25-7-13(24)20-12-5-3-11(18)4-6-12/h3-6,8H,7H2,1-2H3,(H,20,24)
InChIKeyLEHJQYDLCQEYNH-UHFFFAOYSA-N
MW448.37 g/mol
LogP4.45
Rot. Bonds4

About N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide

N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide (PubChem CID 1170318) has the molecular formula C17H14BrN5OS2 and a molecular weight of 448.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
PubChem CID1170318
Molecular FormulaC17H14BrN5OS2
Molecular Weight448.37 g/mol
Exact Mass446.98
IUPAC NameN-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
SMILESCc1sc2ncn3c(SCC(=O)Nc4ccc(Br)cc4)nnc3c2c1C
InChIInChI=1S/C17H14BrN5OS2/c1-9-10(2)26-16-14(9)15-21-22-17(23(15)8-19-16)25-7-13(24)20-12-5-3-11(18)4-6-12/h3-6,8H,7H2,1-2H3,(H,20,24)
InChIKeyLEHJQYDLCQEYNH-UHFFFAOYSA-N
XLogP4.45
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 1130243
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1468388
N-(1,3-benzodioxol-5-yl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1468384
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1077883
N-(2,5-dimethoxyphenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1170328
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3193220
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3193216
N-(4-bromo-3-methylphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 22425657
2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3167624
methyl 4-[[2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetyl]amino]benzoate
CID 3167603
N-(1,3-benzodioxol-5-ylmethyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide
CID 1468385
N-[4-(dimethylamino)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide
CID 1173150

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide (CID 1170318) is N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide is Cc1sc2ncn3c(SCC(=O)Nc4ccc(Br)cc4)nnc3c2c1C.
What is the InChIKey of N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
The InChIKey is LEHJQYDLCQEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5OS2/c1-9-10(2)26-16-14(9)15-21-22-17(23(15)8-19-16)25-7-13(24)20-12-5-3-11(18)4-6-12/h3-6,8H,7H2,1-2H3,(H,20,24).
What are the key properties of N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide?
N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide has a molecular weight of 448.37 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 1170318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).