(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

C19H21NO4S2 — CID 124710997

IUPAC(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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc(OC)c1O
InChIInChI=1S/C19H21NO4S2/c1-23-11-6-10(7-12(24-2)15(11)21)14-13-8-3-4-9(5-8)16(13)25-18-17(14)26-19(22)20-18/h6-9,13-14,16,21H,3-5H2,1-2H3,(H,20,22)/t8-,9-,13+,14-,16-/m0/s1
InChIKeyCFBIVVPQSCMBOS-IGQXCVHRSA-N
MW391.51 g/mol
LogP3.81
Rot. Bonds3

About (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

(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 (PubChem CID 124710997) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124710997
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name(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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc(OC)c1O
InChIInChI=1S/C19H21NO4S2/c1-23-11-6-10(7-12(24-2)15(11)21)14-13-8-3-4-9(5-8)16(13)25-18-17(14)26-19(22)20-18/h6-9,13-14,16,21H,3-5H2,1-2H3,(H,20,22)/t8-,9-,13+,14-,16-/m0/s1
InChIKeyCFBIVVPQSCMBOS-IGQXCVHRSA-N
XLogP3.81
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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,9R,10R,11S)-9-(2-hydroxy-3-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 99643088
(1R,2S,9S,10S,11S)-9-(2-hydroxy-3-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 1398746
2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid
CID 99796187
2-[2-methoxy-4-[(1S,2R,9R,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid
CID 124711787
(1R,2R,9R,10R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 99736769
(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,11R)-9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98113102
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
(1S,2R,9R,10S,11S)-9-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 124769436
(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
9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione
CID 18865721

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc(OC)c1O.
What is the InChIKey of (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?
The InChIKey is CFBIVVPQSCMBOS-IGQXCVHRSA-N. The full InChI is InChI=1S/C19H21NO4S2/c1-23-11-6-10(7-12(24-2)15(11)21)14-13-8-3-4-9(5-8)16(13)25-18-17(14)26-19(22)20-18/h6-9,13-14,16,21H,3-5H2,1-2H3,(H,20,22)/t8-,9-,13+,14-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124710997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).