(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

C21H26N2OS2 — CID 124711003

IUPAC(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
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1
InChIInChI=1S/C21H26N2OS2/c1-3-23(4-2)15-9-7-12(8-10-15)16-17-13-5-6-14(11-13)18(17)25-20-19(16)26-21(24)22-20/h7-10,13-14,16-18H,3-6,11H2,1-2H3,(H,22,24)/t13-,14-,16-,17-,18-/m0/s1
InChIKeyCHKIYNDAMSPSOR-IAVJCBSLSA-N
MW386.59 g/mol
LogP4.93
Rot. Bonds4

About (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

(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 (PubChem CID 124711003) has the molecular formula C21H26N2OS2 and a molecular weight of 386.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124711003
Molecular FormulaC21H26N2OS2
Molecular Weight386.59 g/mol
Exact Mass386.15
IUPAC Name(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
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1
InChIInChI=1S/C21H26N2OS2/c1-3-23(4-2)15-9-7-12(8-10-15)16-17-13-5-6-14(11-13)18(17)25-20-19(16)26-21(24)22-20/h7-10,13-14,16-18H,3-6,11H2,1-2H3,(H,22,24)/t13-,14-,16-,17-,18-/m0/s1
InChIKeyCHKIYNDAMSPSOR-IAVJCBSLSA-N
XLogP4.93
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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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,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
(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
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
(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,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,11S)-9-[4-(diethylamino)phenyl]-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849616
(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
N-(4-methylphenyl)-2-[4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide
CID 19253684
(1S,2S,9R,10R,11S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 124710997
(9S)-9-[4-(diethylamino)phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78579405

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1.
What is the InChIKey of (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?
The InChIKey is CHKIYNDAMSPSOR-IAVJCBSLSA-N. The full InChI is InChI=1S/C21H26N2OS2/c1-3-23(4-2)15-9-7-12(8-10-15)16-17-13-5-6-14(11-13)18(17)25-20-19(16)26-21(24)22-20/h7-10,13-14,16-18H,3-6,11H2,1-2H3,(H,22,24)/t13-,14-,16-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.59 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124711003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).