(19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

C24H18N2O4S — CID 54585876

IUPAC(19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4cccs4)ccc3nc2-1
InChIInChI=1S/C24H18N2O4S/c1-2-24(29)17-10-19-21-15(11-26(19)22(27)16(17)12-30-23(24)28)9-14-8-13(5-6-18(14)25-21)20-4-3-7-31-20/h3-10,29H,2,11-12H2,1H3/t24-/m0/s1
InChIKeyYXHIWWIOODGLAP-DEOSSOPVSA-N
MW430.49 g/mol
LogP3.81
Rot. Bonds2

About (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione (PubChem CID 54585876) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
PubChem CID54585876
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name(19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4cccs4)ccc3nc2-1
InChIInChI=1S/C24H18N2O4S/c1-2-24(29)17-10-19-21-15(11-26(19)22(27)16(17)12-30-23(24)28)9-14-8-13(5-6-18(14)25-21)20-4-3-7-31-20/h3-10,29H,2,11-12H2,1H3/t24-/m0/s1
InChIKeyYXHIWWIOODGLAP-DEOSSOPVSA-N
XLogP3.81
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

18-ethyl-18-hydroxy-16-oxa-7-thia-3,12-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),5,9,14(19)-hexaene-13,17-dione
CID 15077099
7,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;hydrochloride
CID 174832043
(19R)-19-ethyl-19-hydroxy-7-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 54760209
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
CID 14680462
(19S)-19-ethyl-19-hydroxy-7-nonyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57461918
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266
(19S)-19-ethyl-19-hydroxy-7-(3-oxobutyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 56980976
methyl 3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]propanoate
CID 57141141
19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2H-tetrazole
CID 174529130
N'-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]-N,N-dimethylmethanimidamide;hydrochloride
CID 45259269
(19S)-8-tert-butyl-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 121459583

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione (CID 54585876) is (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4cccs4)ccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
The InChIKey is YXHIWWIOODGLAP-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-2-24(29)17-10-19-21-15(11-26(19)22(27)16(17)12-30-23(24)28)9-14-8-13(5-6-18(14)25-21)20-4-3-7-31-20/h3-10,29H,2,11-12H2,1H3/t24-/m0/s1.
What are the key properties of (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione?
(19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione has a molecular weight of 430.49 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-19-hydroxy-7-thiophen-2-yl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 54585876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).