(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

C25H25NO2S2 — CID 19251124

IUPAC(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
SMILESCc1ccccc1COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CCC(C3)C12
InChIInChI=1S/C25H25NO2S2/c1-14-6-2-3-7-17(14)13-28-19-9-5-4-8-18(19)21-20-15-10-11-16(12-15)22(20)29-24-23(21)30-25(27)26-24/h2-9,15-16,20-22H,10-13H2,1H3,(H,26,27)
InChIKeyQIVYTWOZBGLXQA-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.98
Rot. Bonds4

About (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

(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 (PubChem CID 19251124) has the molecular formula C25H25NO2S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19251124
Molecular FormulaC25H25NO2S2
Molecular Weight435.61 g/mol
Exact Mass435.13
IUPAC Name(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
SMILESCc1ccccc1COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CCC(C3)C12
InChIInChI=1S/C25H25NO2S2/c1-14-6-2-3-7-17(14)13-28-19-9-5-4-8-18(19)21-20-15-10-11-16(12-15)22(20)29-24-23(21)30-25(27)26-24/h2-9,15-16,20-22H,10-13H2,1H3,(H,26,27)
InChIKeyQIVYTWOZBGLXQA-UHFFFAOYSA-N
XLogP5.98
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]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 19251063
(1R,2R,9R,10R,11R)-9-[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98145559
(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
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,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,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43849714
(1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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 43849614
(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251040

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CCC(C3)C12.
What is the InChIKey of (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?
The InChIKey is QIVYTWOZBGLXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S2/c1-14-6-2-3-7-17(14)13-28-19-9-5-4-8-18(19)21-20-15-10-11-16(12-15)22(20)29-24-23(21)30-25(27)26-24/h2-9,15-16,20-22H,10-13H2,1H3,(H,26,27).
What are the key properties of (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?
(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 has a molecular weight of 435.61 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19251124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).