(5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C16H15ClN4O3S — CID 1421146

IUPAC(5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C16H15ClN4O3S/c1-20-5-4-9-12(7-20)25-16-13(9)15(22)18-14(19-16)8-2-3-10(17)11(6-8)21(23)24/h2-3,6,14,19H,4-5,7H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyOVABRADXKLONGY-AWEZNQCLSA-N
MW378.84 g/mol
LogP3.15
Rot. Bonds2

About (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 1421146) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID1421146
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name(5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C16H15ClN4O3S/c1-20-5-4-9-12(7-20)25-16-13(9)15(22)18-14(19-16)8-2-3-10(17)11(6-8)21(23)24/h2-3,6,14,19H,4-5,7H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyOVABRADXKLONGY-AWEZNQCLSA-N
XLogP3.15
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,7R)-2-(4-chloro-3-nitrophenyl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287819
5-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3764473
(5R)-5-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 747918
(5S)-11-methyl-5-(2-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 946236
11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3496588
(5R)-11-methyl-5-(4-propan-2-ylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1391329
(5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 949029
5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3785933
(5R)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931606
(5S)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931607
(5R)-5-(4-methoxy-3-nitrophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280344
(5S)-11-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1421027

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 1421146) is (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-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 (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)C1.
What is the InChIKey of (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is OVABRADXKLONGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-20-5-4-9-12(7-20)25-16-13(9)15(22)18-14(19-16)8-2-3-10(17)11(6-8)21(23)24/h2-3,6,14,19H,4-5,7H2,1H3,(H,18,22)/t14-/m0/s1.
What are the key properties of (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 378.84 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 1421146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).