ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate

C29H34N2O6S — CID 118170190

IUPACethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)c1cc(OC)cnc1C
InChIInChI=1S/C29H34N2O6S/c1-6-36-29(32)15-26(25-14-24(35-5)16-30-21(25)4)22-12-11-19(2)23(13-22)18-31-17-20(3)37-27-9-7-8-10-28(27)38(31,33)34/h7-14,16,20,26H,6,15,17-18H2,1-5H3/t20-,26?/m1/s1
InChIKeyARZTZHZZKQAZLE-TUHVGIAZSA-N
MW538.67 g/mol
LogP4.76
Rot. Bonds8

About ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate

ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate (PubChem CID 118170190) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate
PubChem CID118170190
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Nameethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)c1cc(OC)cnc1C
InChIInChI=1S/C29H34N2O6S/c1-6-36-29(32)15-26(25-14-24(35-5)16-30-21(25)4)22-12-11-19(2)23(13-22)18-31-17-20(3)37-27-9-7-8-10-28(27)38(31,33)34/h7-14,16,20,26H,6,15,17-18H2,1-5H3/t20-,26?/m1/s1
InChIKeyARZTZHZZKQAZLE-TUHVGIAZSA-N
XLogP4.76
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate (CID 118170190) is ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1)c1cc(OC)cnc1C.
What is the InChIKey of ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?
The InChIKey is ARZTZHZZKQAZLE-TUHVGIAZSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-6-36-29(32)15-26(25-14-24(35-5)16-30-21(25)4)22-12-11-19(2)23(13-22)18-31-17-20(3)37-27-9-7-8-10-28(27)38(31,33)34/h7-14,16,20,26H,6,15,17-18H2,1-5H3/t20-,26?/m1/s1.
What are the key properties of ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate?
ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate has a molecular weight of 538.67 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-methoxy-2-methyl-3-pyridinyl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 118170190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).