1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone

C27H32N2O4S2 — CID 171442735

IUPAC1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone
SMILESCC[C@@H]1CN(Cc2cc([C@H](c3ccc(C(C)=O)s3)C(C)C)ccc2C)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C27H32N2O4S2/c1-6-22-16-29(35(31,32)26-14-28-12-11-23(26)33-22)15-21-13-20(8-7-18(21)4)27(17(2)3)25-10-9-24(34-25)19(5)30/h7-14,17,22,27H,6,15-16H2,1-5H3/t22-,27-/m1/s1
InChIKeyWMGHPBAVSHHUOQ-AJTFRIOCSA-N
MW512.70 g/mol
LogP5.80
Rot. Bonds7

About 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone

1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone (PubChem CID 171442735) has the molecular formula C27H32N2O4S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone
PubChem CID171442735
Molecular FormulaC27H32N2O4S2
Molecular Weight512.70 g/mol
Exact Mass512.18
IUPAC Name1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone
SMILESCC[C@@H]1CN(Cc2cc([C@H](c3ccc(C(C)=O)s3)C(C)C)ccc2C)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C27H32N2O4S2/c1-6-22-16-29(35(31,32)26-14-28-12-11-23(26)33-22)15-21-13-20(8-7-18(21)4)27(17(2)3)25-10-9-24(34-25)19(5)30/h7-14,17,22,27H,6,15-16H2,1-5H3/t22-,27-/m1/s1
InChIKeyWMGHPBAVSHHUOQ-AJTFRIOCSA-N
XLogP5.80
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone (CID 171442735) is 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone is CC[C@@H]1CN(Cc2cc([C@H](c3ccc(C(C)=O)s3)C(C)C)ccc2C)S(=O)(=O)c2cnccc2O1.
What is the InChIKey of 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone?
The InChIKey is WMGHPBAVSHHUOQ-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H32N2O4S2/c1-6-22-16-29(35(31,32)26-14-28-12-11-23(26)33-22)15-21-13-20(8-7-18(21)4)27(17(2)3)25-10-9-24(34-25)19(5)30/h7-14,17,22,27H,6,15-16H2,1-5H3/t22-,27-/m1/s1.
What are the key properties of 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone?
1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone has a molecular weight of 512.70 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 171442735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).