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

C19H19NO4S2 — CID 39836129

IUPAC2-[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
SMILESO=C(O)COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C19H19NO4S2/c21-13(22)8-24-12-4-2-1-3-11(12)15-14-9-5-6-10(7-9)16(14)25-18-17(15)26-19(23)20-18/h1-4,9-10,14-16H,5-8H2,(H,20,23)(H,21,22)/t9-,10+,14-,15-,16-/m1/s1
InChIKeyABUCYUCRHBTIDC-BZYYHXKRSA-N
MW389.50 g/mol
LogP3.55
Rot. Bonds4

About 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

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 (PubChem CID 39836129) has the molecular formula C19H19NO4S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID39836129
Molecular FormulaC19H19NO4S2
Molecular Weight389.50 g/mol
Exact Mass389.08
IUPAC Name2-[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
SMILESO=C(O)COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C19H19NO4S2/c21-13(22)8-24-12-4-2-1-3-11(12)15-14-9-5-6-10(7-9)16(14)25-18-17(15)26-19(23)20-18/h1-4,9-10,14-16H,5-8H2,(H,20,23)(H,21,22)/t9-,10+,14-,15-,16-/m1/s1
InChIKeyABUCYUCRHBTIDC-BZYYHXKRSA-N
XLogP3.55
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
(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
(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
(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
(9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19253778
2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19253790
2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 19253789
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3CC[C@H](C3)[C@H]12.
What is the InChIKey of 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?
The InChIKey is ABUCYUCRHBTIDC-BZYYHXKRSA-N. The full InChI is InChI=1S/C19H19NO4S2/c21-13(22)8-24-12-4-2-1-3-11(12)15-14-9-5-6-10(7-9)16(14)25-18-17(15)26-19(23)20-18/h1-4,9-10,14-16H,5-8H2,(H,20,23)(H,21,22)/t9-,10+,14-,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 39836129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).