methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate

C28H32N2O6S2 — CID 167150640

IUPACmethyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc(C(C)=O)s3)[C@@H](C)C(=O)OC)ccc2C)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C28H32N2O6S2/c1-6-22-16-30(38(33,34)26-14-29-12-11-23(26)36-22)15-21-13-20(8-7-17(21)2)27(18(3)28(32)35-5)25-10-9-24(37-25)19(4)31/h7-14,18,22,27H,6,15-16H2,1-5H3/t18-,22-,27+/m1/s1
InChIKeyUWTJDFJLRBEZRX-RKQHAZBESA-N
MW556.71 g/mol
LogP4.96
Rot. Bonds8

About methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate

methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate (PubChem CID 167150640) has the molecular formula C28H32N2O6S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate
PubChem CID167150640
Molecular FormulaC28H32N2O6S2
Molecular Weight556.71 g/mol
Exact Mass556.17
IUPAC Namemethyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc(C(C)=O)s3)[C@@H](C)C(=O)OC)ccc2C)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C28H32N2O6S2/c1-6-22-16-30(38(33,34)26-14-29-12-11-23(26)36-22)15-21-13-20(8-7-17(21)2)27(18(3)28(32)35-5)25-10-9-24(37-25)19(4)31/h7-14,18,22,27H,6,15-16H2,1-5H3/t18-,22-,27+/m1/s1
InChIKeyUWTJDFJLRBEZRX-RKQHAZBESA-N
XLogP4.96
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate?
The IUPAC name of methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate (CID 167150640) is methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc(C(C)=O)s3)[C@@H](C)C(=O)OC)ccc2C)S(=O)(=O)c2cnccc2O1.
What is the InChIKey of methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate?
The InChIKey is UWTJDFJLRBEZRX-RKQHAZBESA-N. The full InChI is InChI=1S/C28H32N2O6S2/c1-6-22-16-30(38(33,34)26-14-29-12-11-23(26)36-22)15-21-13-20(8-7-17(21)2)27(18(3)28(32)35-5)25-10-9-24(37-25)19(4)31/h7-14,18,22,27H,6,15-16H2,1-5H3/t18-,22-,27+/m1/s1.
What are the key properties of methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate?
methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate has a molecular weight of 556.71 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate is sourced from PubChem (CID 167150640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).