9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione

C18H19NO2S3 — CID 18865721

IUPAC9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione
SMILESCOc1ccc(C2c3sc(=S)[nH]c3SC3C4CCC(C4)C23)cc1O
InChIInChI=1S/C18H19NO2S3/c1-21-12-5-4-9(7-11(12)20)14-13-8-2-3-10(6-8)15(13)23-17-16(14)24-18(22)19-17/h4-5,7-8,10,13-15,20H,2-3,6H2,1H3,(H,19,22)
InChIKeyPIZCLAPAPQQBMT-UHFFFAOYSA-N
MW377.56 g/mol
LogP5.17
Rot. Bonds2

About 9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione

9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione (PubChem CID 18865721) has the molecular formula C18H19NO2S3 and a molecular weight of 377.56 g/mol. Its IUPAC name is 9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione.

Molecular Properties

Compound Name9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione
PubChem CID18865721
Molecular FormulaC18H19NO2S3
Molecular Weight377.56 g/mol
Exact Mass377.06
IUPAC Name9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione
SMILESCOc1ccc(C2c3sc(=S)[nH]c3SC3C4CCC(C4)C23)cc1O
InChIInChI=1S/C18H19NO2S3/c1-21-12-5-4-9(7-11(12)20)14-13-8-2-3-10(6-8)15(13)23-17-16(14)24-18(22)19-17/h4-5,7-8,10,13-15,20H,2-3,6H2,1H3,(H,19,22)
InChIKeyPIZCLAPAPQQBMT-UHFFFAOYSA-N
XLogP5.17
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.56
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

9-(4-hydroxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione
CID 18865701
(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
(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
9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
CID 18865793
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,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,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,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,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-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 19253732

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione?
The IUPAC name of 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) is 9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione.
What is the SMILES notation for 9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione?
The canonical SMILES for 9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione is COc1ccc(C2c3sc(=S)[nH]c3SC3C4CCC(C4)C23)cc1O.
What is the InChIKey of 9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione?
The InChIKey is PIZCLAPAPQQBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S3/c1-21-12-5-4-9(7-11(12)20)14-13-8-2-3-10(6-8)15(13)23-17-16(14)24-18(22)19-17/h4-5,7-8,10,13-15,20H,2-3,6H2,1H3,(H,19,22).
What are the key properties of 9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione?
9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione has a molecular weight of 377.56 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxy-4-methoxyphenyl)-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-ene-6-thione is sourced from PubChem (CID 18865721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).