N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

C19H18N6O3S — CID 19580650

IUPACN,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCCN(CC)C(=O)c1sc2ncn3nc(-c4ccccc4[N+](=O)[O-])nc3c2c1C
InChIInChI=1S/C19H18N6O3S/c1-4-23(5-2)19(26)15-11(3)14-17-21-16(22-24(17)10-20-18(14)29-15)12-8-6-7-9-13(12)25(27)28/h6-10H,4-5H2,1-3H3
InChIKeyBXIVBTSGNNEIOD-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.70
Rot. Bonds5

About N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide

N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (PubChem CID 19580650) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
PubChem CID19580650
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC NameN,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
SMILESCCN(CC)C(=O)c1sc2ncn3nc(-c4ccccc4[N+](=O)[O-])nc3c2c1C
InChIInChI=1S/C19H18N6O3S/c1-4-23(5-2)19(26)15-11(3)14-17-21-16(22-24(17)10-20-18(14)29-15)12-8-6-7-9-13(12)25(27)28/h6-10H,4-5H2,1-3H3
InChIKeyBXIVBTSGNNEIOD-UHFFFAOYSA-N
XLogP3.70
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The IUPAC name of N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide (CID 19580650) is N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide.
What is the SMILES notation for N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The canonical SMILES for N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is CCN(CC)C(=O)c1sc2ncn3nc(-c4ccccc4[N+](=O)[O-])nc3c2c1C.
What is the InChIKey of N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
The InChIKey is BXIVBTSGNNEIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-4-23(5-2)19(26)15-11(3)14-17-21-16(22-24(17)10-20-18(14)29-15)12-8-6-7-9-13(12)25(27)28/h6-10H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide?
N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-12-methyl-4-(2-nitrophenyl)-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide is sourced from PubChem (CID 19580650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).