ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate

C29H36N2O6S — CID 118170193

IUPACethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1)c1cc(OC)cnc1C
InChIInChI=1S/C29H36N2O6S/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/h7-14,16,20,26,33-34H,6,15,17-18H2,1-5H3
InChIKeyLSVFLMPMBVOPMQ-UHFFFAOYSA-N
MW540.68 g/mol
LogP6.10
Rot. Bonds8

About ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate

ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate (PubChem CID 118170193) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate
PubChem CID118170193
Molecular FormulaC29H36N2O6S
Molecular Weight540.68 g/mol
Exact Mass540.23
IUPAC Nameethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1)c1cc(OC)cnc1C
InChIInChI=1S/C29H36N2O6S/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/h7-14,16,20,26,33-34H,6,15,17-18H2,1-5H3
InChIKeyLSVFLMPMBVOPMQ-UHFFFAOYSA-N
XLogP6.10
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate?
The IUPAC name of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate (CID 118170193) is ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1)c1cc(OC)cnc1C.
What is the InChIKey of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate?
The InChIKey is LSVFLMPMBVOPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S/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/h7-14,16,20,26,33-34H,6,15,17-18H2,1-5H3.
What are the key properties of ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate?
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate has a molecular weight of 540.68 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoate is sourced from PubChem (CID 118170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).