(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

C21H18N2O4S2 — CID 50903571

IUPAC(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
SMILESO=c1[nH]c2c(s1)[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1S2
InChIInChI=1S/C21H18N2O4S2/c24-21-22-20-19(29-21)17(16-11-1-2-12(9-11)18(16)28-20)15-8-7-14(27-15)10-3-5-13(6-4-10)23(25)26/h3-8,11-12,16-18H,1-2,9H2,(H,22,24)/t11-,12+,16+,17-,18-/m0/s1
InChIKeyZVGLNIAISAECNX-PCWYZGSCSA-N
MW426.52 g/mol
LogP5.26
Rot. Bonds3

About (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

(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 (PubChem CID 50903571) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50903571
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name(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
SMILESO=c1[nH]c2c(s1)[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1S2
InChIInChI=1S/C21H18N2O4S2/c24-21-22-20-19(29-21)17(16-11-1-2-12(9-11)18(16)28-20)15-8-7-14(27-15)10-3-5-13(6-4-10)23(25)26/h3-8,11-12,16-18H,1-2,9H2,(H,22,24)/t11-,12+,16+,17-,18-/m0/s1
InChIKeyZVGLNIAISAECNX-PCWYZGSCSA-N
XLogP5.26
TPSA89.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(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
(1S,2S,9S,10S,11S)-9-[5-(4-chlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 124776199
(1R,2S,9S,10R,11R)-9-[5-(2,5-dichlorophenyl)furan-2-yl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98147213
(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
(1R,2S,9R,10R,11R)-9-[4-(trifluoromethyl)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98186063
(1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98145559
(1R,2R,9R,10R,11R)-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98070752
(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
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
(1R,2S,9R,10R,11S)-9-(3-ethoxy-4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 99642373
(1R,2S,9S,10R,11S)-9-(4-hydroxy-3-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 51026059

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1[nH]c2c(s1)[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1S2.
What is the InChIKey of (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?
The InChIKey is ZVGLNIAISAECNX-PCWYZGSCSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c24-21-22-20-19(29-21)17(16-11-1-2-12(9-11)18(16)28-20)15-8-7-14(27-15)10-3-5-13(6-4-10)23(25)26/h3-8,11-12,16-18H,1-2,9H2,(H,22,24)/t11-,12+,16+,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.52 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50903571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).