(9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C23H26N2O4S2 — CID 19253708

IUPAC(9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=C(COc1cccc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)c1)N1CCOCC1
InChIInChI=1S/C23H26N2O4S2/c26-17(25-6-8-28-9-7-25)12-29-16-3-1-2-13(11-16)19-18-14-4-5-15(10-14)20(18)30-22-21(19)31-23(27)24-22/h1-3,11,14-15,18-20H,4-10,12H2,(H,24,27)
InChIKeyRPVPJTNDENWNMZ-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.33
Rot. Bonds4

About (9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

(9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 19253708) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
PubChem CID19253708
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name(9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=C(COc1cccc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)c1)N1CCOCC1
InChIInChI=1S/C23H26N2O4S2/c26-17(25-6-8-28-9-7-25)12-29-16-3-1-2-13(11-16)19-18-14-4-5-15(10-14)20(18)30-22-21(19)31-23(27)24-22/h1-3,11,14-15,18-20H,4-10,12H2,(H,24,27)
InChIKeyRPVPJTNDENWNMZ-UHFFFAOYSA-N
XLogP3.33
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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]propanoic acid
CID 19255470
(9S)-9-[5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 19253778
(9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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 78581304
11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852928
(1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19255092
(1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19253958
(1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)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 43851541
(9S)-14-(4-chlorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)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 78581303
3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 19255847
(1R,2R,9R,10R,11R)-9-pyridin-3-yl-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
CID 98070752
(1R,9S,11S)-9-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)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 43851326
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

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 19253708) is (9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)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-[3-(2-morpholin-4-yl-2-oxoethoxy)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-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=C(COc1cccc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)c1)N1CCOCC1.
What is the InChIKey of (9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The InChIKey is RPVPJTNDENWNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c26-17(25-6-8-28-9-7-25)12-29-16-3-1-2-13(11-16)19-18-14-4-5-15(10-14)20(18)30-22-21(19)31-23(27)24-22/h1-3,11,14-15,18-20H,4-10,12H2,(H,24,27).
What are the key properties of (9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
(9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 458.61 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 19253708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).