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

C17H16ClNOS2 — CID 98365372

IUPAC(1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-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(Cl)cc1)[C@@H]1[C@@H]3CC[C@H](C3)[C@@H]1S2
InChIInChI=1S/C17H16ClNOS2/c18-11-5-3-8(4-6-11)12-13-9-1-2-10(7-9)14(13)21-16-15(12)22-17(20)19-16/h3-6,9-10,12-14H,1-2,7H2,(H,19,20)/t9-,10-,12+,13+,14+/m1/s1
InChIKeyATOKCVQCCLMGBV-JHYOHUSXSA-N
MW349.91 g/mol
LogP4.74
Rot. Bonds1

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

(1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 98365372) has the molecular formula C17H16ClNOS2 and a molecular weight of 349.91 g/mol. Its IUPAC name is (1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-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,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
PubChem CID98365372
Molecular FormulaC17H16ClNOS2
Molecular Weight349.91 g/mol
Exact Mass349.04
IUPAC Name(1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-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(Cl)cc1)[C@@H]1[C@@H]3CC[C@H](C3)[C@@H]1S2
InChIInChI=1S/C17H16ClNOS2/c18-11-5-3-8(4-6-11)12-13-9-1-2-10(7-9)14(13)21-16-15(12)22-17(20)19-16/h3-6,9-10,12-14H,1-2,7H2,(H,19,20)/t9-,10-,12+,13+,14+/m1/s1
InChIKeyATOKCVQCCLMGBV-JHYOHUSXSA-N
XLogP4.74
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one with MolForge

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Related Compounds

(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
(1S,2S,9R,10S,11S)-9-[4-(diethylamino)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 124711003
(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
methyl 4-[(1R,2R,9R,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]benzoate
CID 99804178
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
(1S,2S,9S,10S,11S)-9-(2-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 124711402
(1S,2R,9S,10S,11S)-9-(2-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 6984057
(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
(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
(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
(1S,2S,9S,10R,11S)-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 124767234

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-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,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 98365372) is (1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-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,10S,11R)-9-(4-chlorophenyl)-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,10S,11R)-9-(4-chlorophenyl)-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(Cl)cc1)[C@@H]1[C@@H]3CC[C@H](C3)[C@@H]1S2.
What is the InChIKey of (1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The InChIKey is ATOKCVQCCLMGBV-JHYOHUSXSA-N. The full InChI is InChI=1S/C17H16ClNOS2/c18-11-5-3-8(4-6-11)12-13-9-1-2-10(7-9)14(13)21-16-15(12)22-17(20)19-16/h3-6,9-10,12-14H,1-2,7H2,(H,19,20)/t9-,10-,12+,13+,14+/m1/s1.
What are the key properties of (1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
(1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 349.91 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,10S,11R)-9-(4-chlorophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 98365372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).