(4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C18H16N4O3S — CID 40972063

IUPAC(4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1cc(C)c2c3c(sc2n1)C(=O)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)N3
InChIInChI=1S/C18H16N4O3S/c1-8-4-5-11(7-12(8)22(24)25)16-20-14-13-9(2)6-10(3)19-18(13)26-15(14)17(23)21-16/h4-7,16,20H,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyWYYHHYTZMBRTFF-INIZCTEOSA-N
MW368.42 g/mol
LogP3.98
Rot. Bonds2

About (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

(4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 40972063) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

Compound Name(4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
PubChem CID40972063
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1cc(C)c2c3c(sc2n1)C(=O)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)N3
InChIInChI=1S/C18H16N4O3S/c1-8-4-5-11(7-12(8)22(24)25)16-20-14-13-9(2)6-10(3)19-18(13)26-15(14)17(23)21-16/h4-7,16,20H,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyWYYHHYTZMBRTFF-INIZCTEOSA-N
XLogP3.98
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The IUPAC name of (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 40972063) is (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.
What is the SMILES notation for (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The canonical SMILES for (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is Cc1cc(C)c2c3c(sc2n1)C(=O)N[C@@H](c1ccc(C)c([N+](=O)[O-])c1)N3.
What is the InChIKey of (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The InChIKey is WYYHHYTZMBRTFF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-8-4-5-11(7-12(8)22(24)25)16-20-14-13-9(2)6-10(3)19-18(13)26-15(14)17(23)21-16/h4-7,16,20H,1-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
(4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 368.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 40972063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).