ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate

C31H38N4O6S — CID 122653353

IUPACethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1)c1cc(OC)c2c(nnn2C)c1C
InChIInChI=1S/C31H38N4O6S/c1-7-40-29(36)16-25(24-15-27(39-6)31-30(21(24)4)32-33-34(31)5)22-13-12-19(2)23(14-22)18-35-17-20(3)41-26-10-8-9-11-28(26)42(35,37)38/h8-15,20,25,37-38H,7,16-18H2,1-6H3
InChIKeyXKQMNVUIKVNRIP-UHFFFAOYSA-N
MW594.73 g/mol
LogP5.99
Rot. Bonds8

About ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate

ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 122653353) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 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-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)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-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
PubChem CID122653353
Molecular FormulaC31H38N4O6S
Molecular Weight594.73 g/mol
Exact Mass594.25
IUPAC Nameethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1)c1cc(OC)c2c(nnn2C)c1C
InChIInChI=1S/C31H38N4O6S/c1-7-40-29(36)16-25(24-15-27(39-6)31-30(21(24)4)32-33-34(31)5)22-13-12-19(2)23(14-22)18-35-17-20(3)41-26-10-8-9-11-28(26)42(35,37)38/h8-15,20,25,37-38H,7,16-18H2,1-6H3
InChIKeyXKQMNVUIKVNRIP-UHFFFAOYSA-N
XLogP5.99
TPSA119.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)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-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)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-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate (CID 122653353) is ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)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-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)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-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(O)O)c1)c1cc(OC)c2c(nnn2C)c1C.
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-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate?
The InChIKey is XKQMNVUIKVNRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-7-40-29(36)16-25(24-15-27(39-6)31-30(21(24)4)32-33-34(31)5)22-13-12-19(2)23(14-22)18-35-17-20(3)41-26-10-8-9-11-28(26)42(35,37)38/h8-15,20,25,37-38H,7,16-18H2,1-6H3.
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-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate?
ethyl 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 594.73 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 122653353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).