[2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate

C31H30N2O8S2 — CID 98243402

IUPAC[2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1
InChIInChI=1S/C31H30N2O8S2/c1-16(2)25-13-22-27(14-39-25)43-29-28(22)30(37)33(20-7-9-21(38-5)10-8-20)31(32-29)42-15-23(36)19-6-11-24(40-17(3)34)26(12-19)41-18(4)35/h6-12,16,25H,13-15H2,1-5H3/t25-/m0/s1
InChIKeyPIXBHUGRAXWPEG-VWLOTQADSA-N
MW622.72 g/mol
LogP5.38
Rot. Bonds9

About [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate

[2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate (PubChem CID 98243402) has the molecular formula C31H30N2O8S2 and a molecular weight of 622.72 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate
PubChem CID98243402
Molecular FormulaC31H30N2O8S2
Molecular Weight622.72 g/mol
Exact Mass622.14
IUPAC Name[2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate
SMILESCOc1ccc(-n2c(SCC(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1
InChIInChI=1S/C31H30N2O8S2/c1-16(2)25-13-22-27(14-39-25)43-29-28(22)30(37)33(20-7-9-21(38-5)10-8-20)31(32-29)42-15-23(36)19-6-11-24(40-17(3)34)26(12-19)41-18(4)35/h6-12,16,25H,13-15H2,1-5H3/t25-/m0/s1
InChIKeyPIXBHUGRAXWPEG-VWLOTQADSA-N
XLogP5.38
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3705885
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3670223
methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-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]propanoate
CID 1388181
2-[(3-oxo-4-phenyl-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]acetamide
CID 3406463
(12R)-4-(3-methylphenyl)-5-(2-methylprop-2-enylsulfanyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1386411
(12R)-5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(2-methylphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2068905
methyl (2S)-2-[[(12R)-4-(4-methylphenyl)-3-oxo-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]propanoate
CID 1417422
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042
methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-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]propanoate
CID 1394343
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849174
7-tert-butyl-2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18849259
5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4593169

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate (CID 98243402) is [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate is COc1ccc(-n2c(SCC(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1.
What is the InChIKey of [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate?
The InChIKey is PIXBHUGRAXWPEG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30N2O8S2/c1-16(2)25-13-22-27(14-39-25)43-29-28(22)30(37)33(20-7-9-21(38-5)10-8-20)31(32-29)42-15-23(36)19-6-11-24(40-17(3)34)26(12-19)41-18(4)35/h6-12,16,25H,13-15H2,1-5H3/t25-/m0/s1.
What are the key properties of [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate?
[2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate has a molecular weight of 622.72 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-[[(12S)-4-(4-methoxyphenyl)-3-oxo-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]acetyl]phenyl] acetate is sourced from PubChem (CID 98243402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).