2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide

C29H33N3O3S2 — CID 19250087

IUPAC2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1
InChIInChI=1S/C29H33N3O3S2/c1-3-31(4-2)21-11-7-17(8-12-21)24-25-18-5-6-19(15-18)26(25)36-28-27(24)37-29(35)32(28)16-23(34)30-20-9-13-22(33)14-10-20/h7-14,18-19,24-26,33H,3-6,15-16H2,1-2H3,(H,30,34)/t18-,19-,24-,25-,26+/m0/s1
InChIKeyXEANIUBCTGKQSM-HFHBXGEPSA-N
MW535.74 g/mol
LogP5.75
Rot. Bonds7

About 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide

2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 19250087) has the molecular formula C29H33N3O3S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
PubChem CID19250087
Molecular FormulaC29H33N3O3S2
Molecular Weight535.74 g/mol
Exact Mass535.20
IUPAC Name2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1
InChIInChI=1S/C29H33N3O3S2/c1-3-31(4-2)21-11-7-17(8-12-21)24-25-18-5-6-19(15-18)26(25)36-28-27(24)37-29(35)32(28)16-23(34)30-20-9-13-22(33)14-10-20/h7-14,18-19,24-26,33H,3-6,15-16H2,1-2H3,(H,30,34)/t18-,19-,24-,25-,26+/m0/s1
InChIKeyXEANIUBCTGKQSM-HFHBXGEPSA-N
XLogP5.75
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide with MolForge

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Related Compounds

2-[(9R)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 43848966
N-(4-fluorophenyl)-2-[(9R)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 43849003
2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
CID 16636668
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide
CID 124769065
ethyl 4-[[2-[(9R)-9-[4-(dimethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetyl]amino]benzoate
CID 43849040
2-[(9R)-9-(4-methoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methylphenyl)acetamide
CID 43848984
2-[(1S,2R,9R,10S,11S)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-chlorophenyl)acetamide
CID 19249932
2-[(1S,2R,9R,10S,11S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 19249914
2-[(1S,2R,9S,10R,11S)-9-(4-chlorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-phenylacetamide
CID 124710907
N-(4-chlorophenyl)-2-[(1S,2R,9R,10S,11S)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 19249923
2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
CID 43849096
N-(4-methoxyphenyl)-2-[(9R)-6-oxo-9-phenyl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]acetamide
CID 43849087

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide (CID 19250087) is 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide is CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3S[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)cc1.
What is the InChIKey of 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is XEANIUBCTGKQSM-HFHBXGEPSA-N. The full InChI is InChI=1S/C29H33N3O3S2/c1-3-31(4-2)21-11-7-17(8-12-21)24-25-18-5-6-19(15-18)26(25)36-28-27(24)37-29(35)32(28)16-23(34)30-20-9-13-22(33)14-10-20/h7-14,18-19,24-26,33H,3-6,15-16H2,1-2H3,(H,30,34)/t18-,19-,24-,25-,26+/m0/s1.
What are the key properties of 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?
2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 535.74 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,9R,10S,11S)-9-[4-(diethylamino)phenyl]-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 19250087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).