methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate

C32H39NO7S2 — CID 155466586

IUPACmethyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate
SMILESCCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3cc(C)c(C4(C)OCCO4)s3)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C32H39NO7S2/c1-6-9-25-20-33(42(35,36)29-11-8-7-10-27(29)40-25)19-24-17-23(13-12-21(24)2)26(18-30(34)37-5)28-16-22(3)31(41-28)32(4)38-14-15-39-32/h7-8,10-13,16-17,25-26H,6,9,14-15,18-20H2,1-5H3/t25-,26?/m1/s1
InChIKeySJGHHFGECDJQSJ-DCWQJPKNSA-N
MW613.80 g/mol
LogP6.03
Rot. Bonds9

About methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate

methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate (PubChem CID 155466586) has the molecular formula C32H39NO7S2 and a molecular weight of 613.80 g/mol. Its IUPAC name is methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate
PubChem CID155466586
Molecular FormulaC32H39NO7S2
Molecular Weight613.80 g/mol
Exact Mass613.22
IUPAC Namemethyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate
SMILESCCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3cc(C)c(C4(C)OCCO4)s3)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C32H39NO7S2/c1-6-9-25-20-33(42(35,36)29-11-8-7-10-27(29)40-25)19-24-17-23(13-12-21(24)2)26(18-30(34)37-5)28-16-22(3)31(41-28)32(4)38-14-15-39-32/h7-8,10-13,16-17,25-26H,6,9,14-15,18-20H2,1-5H3/t25-,26?/m1/s1
InChIKeySJGHHFGECDJQSJ-DCWQJPKNSA-N
XLogP6.03
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate?
The IUPAC name of methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate (CID 155466586) is methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate is CCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3cc(C)c(C4(C)OCCO4)s3)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate?
The InChIKey is SJGHHFGECDJQSJ-DCWQJPKNSA-N. The full InChI is InChI=1S/C32H39NO7S2/c1-6-9-25-20-33(42(35,36)29-11-8-7-10-27(29)40-25)19-24-17-23(13-12-21(24)2)26(18-30(34)37-5)28-16-22(3)31(41-28)32(4)38-14-15-39-32/h7-8,10-13,16-17,25-26H,6,9,14-15,18-20H2,1-5H3/t25-,26?/m1/s1.
What are the key properties of methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate?
methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate has a molecular weight of 613.80 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[4-methyl-5-(2-methyl-1,3-dioxolan-2-yl)thiophen-2-yl]propanoate is sourced from PubChem (CID 155466586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).