ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate

C24H29NO6S — CID 139192200

IUPACethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate
SMILESCCOC(=O)[C@@H](N[S@@](=O)c1ccc(C)cc1)C1=C(C)Cc2c1cc(OC)c(OC)c2OC
InChIInChI=1S/C24H29NO6S/c1-7-31-24(26)21(25-32(27)16-10-8-14(2)9-11-16)20-15(3)12-18-17(20)13-19(28-4)23(30-6)22(18)29-5/h8-11,13,21,25H,7,12H2,1-6H3/t21-,32-/m0/s1
InChIKeyGJPPMEZBIURPTN-MNAQKMTRSA-N
MW459.56 g/mol
LogP3.59
Rot. Bonds9

About ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate

ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate (PubChem CID 139192200) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate
PubChem CID139192200
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Nameethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate
SMILESCCOC(=O)[C@@H](N[S@@](=O)c1ccc(C)cc1)C1=C(C)Cc2c1cc(OC)c(OC)c2OC
InChIInChI=1S/C24H29NO6S/c1-7-31-24(26)21(25-32(27)16-10-8-14(2)9-11-16)20-15(3)12-18-17(20)13-19(28-4)23(30-6)22(18)29-5/h8-11,13,21,25H,7,12H2,1-6H3/t21-,32-/m0/s1
InChIKeyGJPPMEZBIURPTN-MNAQKMTRSA-N
XLogP3.59
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate?
The IUPAC name of ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate (CID 139192200) is ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate?
The canonical SMILES for ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate is CCOC(=O)[C@@H](N[S@@](=O)c1ccc(C)cc1)C1=C(C)Cc2c1cc(OC)c(OC)c2OC.
What is the InChIKey of ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate?
The InChIKey is GJPPMEZBIURPTN-MNAQKMTRSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-7-31-24(26)21(25-32(27)16-10-8-14(2)9-11-16)20-15(3)12-18-17(20)13-19(28-4)23(30-6)22(18)29-5/h8-11,13,21,25H,7,12H2,1-6H3/t21-,32-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate?
ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate has a molecular weight of 459.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(S)-(4-methylphenyl)sulfinyl]amino]-2-(4,5,6-trimethoxy-2-methyl-3H-inden-1-yl)acetate is sourced from PubChem (CID 139192200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).