(12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one

C20H15N5O3S2 — CID 39835893

IUPAC(12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one
SMILESO=c1nc2n(c3[nH]ncc13)[C@H](c1ccccc1)[C@@H](Sc1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C20H15N5O3S2/c26-19-15-10-21-23-18(15)24-17(12-4-2-1-3-5-12)16(11-29-20(24)22-19)30-14-8-6-13(7-9-14)25(27)28/h1-10,16-17H,11H2,(H,21,23)/t16-,17+/m0/s1
InChIKeyBLPPGPYKUIPODE-DLBZAZTESA-N
MW437.51 g/mol
LogP3.88
Rot. Bonds4

About (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one

(12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one (PubChem CID 39835893) has the molecular formula C20H15N5O3S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one.

Molecular Properties

Compound Name(12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one
PubChem CID39835893
Molecular FormulaC20H15N5O3S2
Molecular Weight437.51 g/mol
Exact Mass437.06
IUPAC Name(12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one
SMILESO=c1nc2n(c3[nH]ncc13)[C@H](c1ccccc1)[C@@H](Sc1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C20H15N5O3S2/c26-19-15-10-21-23-18(15)24-17(12-4-2-1-3-5-12)16(11-29-20(24)22-19)30-14-8-6-13(7-9-14)25(27)28/h1-10,16-17H,11H2,(H,21,23)/t16-,17+/m0/s1
InChIKeyBLPPGPYKUIPODE-DLBZAZTESA-N
XLogP3.88
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
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'}

Analyze (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one with MolForge

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Related Compounds

(12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
CID 39835890
(7R,8R)-2-methyl-8-phenyl-7-phenylsulfanyl-7,8-dihydro-6H-[1,3]thiazino[3,2-b][1,2,4]triazin-3-one
CID 27332086
(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052177
4-(4-nitrophenyl)-1,7-dihydropyrazolo[5,4-b]pyridin-6-one
CID 141335946
(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 101438201
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
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(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 41145435
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 15896957
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Frequently Asked Questions

What is the IUPAC name of (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one?
The IUPAC name of (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one (CID 39835893) is (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one.
What is the SMILES notation for (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one?
The canonical SMILES for (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one is O=c1nc2n(c3[nH]ncc13)[C@H](c1ccccc1)[C@@H](Sc1ccc([N+](=O)[O-])cc1)CS2.
What is the InChIKey of (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one?
The InChIKey is BLPPGPYKUIPODE-DLBZAZTESA-N. The full InChI is InChI=1S/C20H15N5O3S2/c26-19-15-10-21-23-18(15)24-17(12-4-2-1-3-5-12)16(11-29-20(24)22-19)30-14-8-6-13(7-9-14)25(27)28/h1-10,16-17H,11H2,(H,21,23)/t16-,17+/m0/s1.
What are the key properties of (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one?
(12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one has a molecular weight of 437.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one is sourced from PubChem (CID 39835893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).