(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

C18H19NO3S2 — CID 1398746

IUPAC(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
SMILESCOc1cccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)c1O
InChIInChI=1S/C18H19NO3S2/c1-22-11-4-2-3-10(14(11)20)13-12-8-5-6-9(7-8)15(12)23-17-16(13)24-18(21)19-17/h2-4,8-9,12-13,15,20H,5-7H2,1H3,(H,19,21)/t8-,9+,12-,13+,15-/m0/s1
InChIKeyZSRYUSRGJUITDT-AHORFVQGSA-N
MW361.49 g/mol
LogP3.80
Rot. Bonds2

About (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

(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 (PubChem CID 1398746) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1398746
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name(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
SMILESCOc1cccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)c1O
InChIInChI=1S/C18H19NO3S2/c1-22-11-4-2-3-10(14(11)20)13-12-8-5-6-9(7-8)15(12)23-17-16(13)24-18(21)19-17/h2-4,8-9,12-13,15,20H,5-7H2,1H3,(H,19,21)/t8-,9+,12-,13+,15-/m0/s1
InChIKeyZSRYUSRGJUITDT-AHORFVQGSA-N
XLogP3.80
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
2-[2-[(1S,2R,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid
CID 39836129
(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
(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,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
N-(4-methoxyphenyl)-2-[2-[(1S,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]acetamide
CID 99845570
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]23)c1O.
What is the InChIKey of (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?
The InChIKey is ZSRYUSRGJUITDT-AHORFVQGSA-N. The full InChI is InChI=1S/C18H19NO3S2/c1-22-11-4-2-3-10(14(11)20)13-12-8-5-6-9(7-8)15(12)23-17-16(13)24-18(21)19-17/h2-4,8-9,12-13,15,20H,5-7H2,1H3,(H,19,21)/t8-,9+,12-,13+,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 361.49 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1398746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).