5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C19H21Br2N3O2S — CID 3695213

IUPAC5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1c(Br)cc(Br)cc1C1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1
InChIInChI=1S/C19H21Br2N3O2S/c1-9(2)24-5-4-11-14(8-24)27-19-15(11)18(25)22-17(23-19)12-6-10(20)7-13(21)16(12)26-3/h6-7,9,17,23H,4-5,8H2,1-3H3,(H,22,25)
InChIKeyNERGRJNUWKEOSJ-UHFFFAOYSA-N
MW515.27 g/mol
LogP4.90
Rot. Bonds3

About 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3695213) has the molecular formula C19H21Br2N3O2S and a molecular weight of 515.27 g/mol. Its IUPAC name is 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3695213
Molecular FormulaC19H21Br2N3O2S
Molecular Weight515.27 g/mol
Exact Mass512.97
IUPAC Name5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCOc1c(Br)cc(Br)cc1C1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1
InChIInChI=1S/C19H21Br2N3O2S/c1-9(2)24-5-4-11-14(8-24)27-19-15(11)18(25)22-17(23-19)12-6-10(20)7-13(21)16(12)26-3/h6-7,9,17,23H,4-5,8H2,1-3H3,(H,22,25)
InChIKeyNERGRJNUWKEOSJ-UHFFFAOYSA-N
XLogP4.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.27
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-(5-bromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 26875158
(5R)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281511
2-(3,5-dibromo-2-methoxyphenyl)-7-ethyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3801405
5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3840221
(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280245
5-(2-hydroxy-5-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3481880
5-naphthalen-1-yl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3818096
5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3842472
(5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280316
5-(4-chlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3515426
(5R)-5-(3-ethoxy-4-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281559
(5S)-5-(1,3-benzodioxol-5-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280278

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3695213) is 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1c(Br)cc(Br)cc1C1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1.
What is the InChIKey of 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is NERGRJNUWKEOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2N3O2S/c1-9(2)24-5-4-11-14(8-24)27-19-15(11)18(25)22-17(23-19)12-6-10(20)7-13(21)16(12)26-3/h6-7,9,17,23H,4-5,8H2,1-3H3,(H,22,25).
What are the key properties of 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 515.27 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dibromo-2-methoxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3695213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).