(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

C25H25NO3S2 — CID 99736769

IUPAC(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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1ccccc1
InChIInChI=1S/C25H25NO3S2/c1-28-19-12-16(9-10-18(19)29-13-14-5-3-2-4-6-14)21-20-15-7-8-17(11-15)22(20)30-24-23(21)31-25(27)26-24/h2-6,9-10,12,15,17,20-22H,7-8,11,13H2,1H3,(H,26,27)/t15-,17+,20+,21-,22+/m0/s1
InChIKeyWMYNNKDBHMSULI-BJTLBUAJSA-N
MW451.61 g/mol
LogP5.68
Rot. Bonds5

About (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

(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 (PubChem CID 99736769) has the molecular formula C25H25NO3S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99736769
Molecular FormulaC25H25NO3S2
Molecular Weight451.61 g/mol
Exact Mass451.13
IUPAC Name(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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1ccccc1
InChIInChI=1S/C25H25NO3S2/c1-28-19-12-16(9-10-18(19)29-13-14-5-3-2-4-6-14)21-20-15-7-8-17(11-15)22(20)30-24-23(21)31-25(27)26-24/h2-6,9-10,12,15,17,20-22H,7-8,11,13H2,1H3,(H,26,27)/t15-,17+,20+,21-,22+/m0/s1
InChIKeyWMYNNKDBHMSULI-BJTLBUAJSA-N
XLogP5.68
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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,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-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
(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
N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2S,9S,10R,11R)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetamide
CID 98170836
(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,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
ethyl 4-[(1R,11S)-9-(3-methoxy-4-phenylmethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 43849370
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is WMYNNKDBHMSULI-BJTLBUAJSA-N. The full InChI is InChI=1S/C25H25NO3S2/c1-28-19-12-16(9-10-18(19)29-13-14-5-3-2-4-6-14)21-20-15-7-8-17(11-15)22(20)30-24-23(21)31-25(27)26-24/h2-6,9-10,12,15,17,20-22H,7-8,11,13H2,1H3,(H,26,27)/t15-,17+,20+,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.61 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99736769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).