(1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C19H18N2O3S2 — CID 124767496

IUPAC(1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=c1[nH]c2c(s1)[C@H](/C=C/c1ccccc1[N+](=O)[O-])[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2
InChIInChI=1S/C19H18N2O3S2/c22-19-20-18-17(26-19)13(15-11-5-6-12(9-11)16(15)25-18)8-7-10-3-1-2-4-14(10)21(23)24/h1-4,7-8,11-13,15-16H,5-6,9H2,(H,20,22)/b8-7+/t11-,12-,13+,15-,16+/m0/s1
InChIKeySGYWDQXTPZOBCU-RVKBBPMUSA-N
MW386.50 g/mol
LogP4.66
Rot. Bonds3

About (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 124767496) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

Compound Name(1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
PubChem CID124767496
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name(1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=c1[nH]c2c(s1)[C@H](/C=C/c1ccccc1[N+](=O)[O-])[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2
InChIInChI=1S/C19H18N2O3S2/c22-19-20-18-17(26-19)13(15-11-5-6-12(9-11)16(15)25-18)8-7-10-3-1-2-4-14(10)21(23)24/h1-4,7-8,11-13,15-16H,5-6,9H2,(H,20,22)/b8-7+/t11-,12-,13+,15-,16+/m0/s1
InChIKeySGYWDQXTPZOBCU-RVKBBPMUSA-N
XLogP4.66
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 3305336
(1R,2S,9R,10R,11S)-9-[5-(4-nitrophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 50903571
(1R,2R,9S,10R,11R)-9-[5-(4-nitrophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98146587
9-[5-(4-nitrophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 4658815
(1R,2S,9S,10R,11R)-9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98113102
4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine
CID 89361695
4-[(1R,2R,9R,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzohydrazide
CID 98156900
(9S)-9-[2-[(2-methylphenyl)methoxy]phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19251124
(2S,4R)-4-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,3-dithiolane
CID 51708039
3-[(E)-2-(2-nitrophenyl)ethenyl]-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one
CID 60525795
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
3-(2-nitrophenyl)-N-(2-oxothiolan-3-yl)prop-2-enamide
CID 4100443

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The IUPAC name of (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 124767496) is (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.
What is the SMILES notation for (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The canonical SMILES for (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=c1[nH]c2c(s1)[C@H](/C=C/c1ccccc1[N+](=O)[O-])[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2.
What is the InChIKey of (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The InChIKey is SGYWDQXTPZOBCU-RVKBBPMUSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c22-19-20-18-17(26-19)13(15-11-5-6-12(9-11)16(15)25-18)8-7-10-3-1-2-4-14(10)21(23)24/h1-4,7-8,11-13,15-16H,5-6,9H2,(H,20,22)/b8-7+/t11-,12-,13+,15-,16+/m0/s1.
What are the key properties of (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
(1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 386.50 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10S,11S)-9-[(E)-2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 124767496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).