ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate

C24H28N2O4S2 — CID 1388031

IUPACethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)C[C@@H](C(C)C)OC3
InChIInChI=1S/C24H28N2O4S2/c1-4-29-20(27)14-31-24-25-22-21(17-12-18(15(2)3)30-13-19(17)32-22)23(28)26(24)11-10-16-8-6-5-7-9-16/h5-9,15,18H,4,10-14H2,1-3H3/t18-/m0/s1
InChIKeyFQZKIBYIBOJLNI-SFHVURJKSA-N
MW472.63 g/mol
LogP4.45
Rot. Bonds8

About ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate

ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate (PubChem CID 1388031) has the molecular formula C24H28N2O4S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
PubChem CID1388031
Molecular FormulaC24H28N2O4S2
Molecular Weight472.63 g/mol
Exact Mass472.15
IUPAC Nameethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)C[C@@H](C(C)C)OC3
InChIInChI=1S/C24H28N2O4S2/c1-4-29-20(27)14-31-24-25-22-21(17-12-18(15(2)3)30-13-19(17)32-22)23(28)26(24)11-10-16-8-6-5-7-9-16/h5-9,15,18H,4,10-14H2,1-3H3/t18-/m0/s1
InChIKeyFQZKIBYIBOJLNI-SFHVURJKSA-N
XLogP4.45
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate (CID 1388031) is ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)C[C@@H](C(C)C)OC3.
What is the InChIKey of ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?
The InChIKey is FQZKIBYIBOJLNI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N2O4S2/c1-4-29-20(27)14-31-24-25-22-21(17-12-18(15(2)3)30-13-19(17)32-22)23(28)26(24)11-10-16-8-6-5-7-9-16/h5-9,15,18H,4,10-14H2,1-3H3/t18-/m0/s1.
What are the key properties of ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?
ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate has a molecular weight of 472.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(12S)-3-oxo-4-(2-phenylethyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate is sourced from PubChem (CID 1388031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).