N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine

C23H20N4O3S — CID 142730541

IUPACN-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
SMILESCOc1ccc(CNc2nc3nc4c(c(-c5ccc([N+](=O)[O-])cc5)c3s2)CCC4)cc1
InChIInChI=1S/C23H20N4O3S/c1-30-17-11-5-14(6-12-17)13-24-23-26-22-21(31-23)20(18-3-2-4-19(18)25-22)15-7-9-16(10-8-15)27(28)29/h5-12H,2-4,13H2,1H3,(H,24,25,26)
InChIKeyLEMMYXGRJOZRDA-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.38
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine

N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine (PubChem CID 142730541) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
PubChem CID142730541
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
SMILESCOc1ccc(CNc2nc3nc4c(c(-c5ccc([N+](=O)[O-])cc5)c3s2)CCC4)cc1
InChIInChI=1S/C23H20N4O3S/c1-30-17-11-5-14(6-12-17)13-24-23-26-22-21(31-23)20(18-3-2-4-19(18)25-22)15-7-9-16(10-8-15)27(28)29/h5-12H,2-4,13H2,1H3,(H,24,25,26)
InChIKeyLEMMYXGRJOZRDA-UHFFFAOYSA-N
XLogP5.38
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine (CID 142730541) is N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine is COc1ccc(CNc2nc3nc4c(c(-c5ccc([N+](=O)[O-])cc5)c3s2)CCC4)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
The InChIKey is LEMMYXGRJOZRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-30-17-11-5-14(6-12-17)13-24-23-26-22-21(31-23)20(18-3-2-4-19(18)25-22)15-7-9-16(10-8-15)27(28)29/h5-12H,2-4,13H2,1H3,(H,24,25,26).
What are the key properties of N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine has a molecular weight of 432.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-8-(4-nitrophenyl)-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine is sourced from PubChem (CID 142730541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).