propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H30N2O6S — CID 42980106

IUPACpropan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)CN2CCCCCC2=O)sc2c1CCCC2
InChIInChI=1S/C22H30N2O6S/c1-14(2)30-22(28)20-15-8-5-6-9-16(15)31-21(20)23-17(25)13-29-19(27)12-24-11-7-3-4-10-18(24)26/h14H,3-13H2,1-2H3,(H,23,25)
InChIKeyNKCBGJCRCKAVHK-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.08
Rot. Bonds7

About propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 42980106) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID42980106
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Namepropan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)COC(=O)CN2CCCCCC2=O)sc2c1CCCC2
InChIInChI=1S/C22H30N2O6S/c1-14(2)30-22(28)20-15-8-5-6-9-16(15)31-21(20)23-17(25)13-29-19(27)12-24-11-7-3-4-10-18(24)26/h14H,3-13H2,1-2H3,(H,23,25)
InChIKeyNKCBGJCRCKAVHK-UHFFFAOYSA-N
XLogP3.08
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[[2-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3917814
propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8613425
propan-2-yl 2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24600422
propan-2-yl 2-[[2-[2-(4-bromophenyl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3414274
propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] pyridine-4-carboxylate
CID 2454611
propan-2-yl 2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2453698
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3341185
propan-2-yl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16540879
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573235
propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 42980106) is propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)COC(=O)CN2CCCCCC2=O)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NKCBGJCRCKAVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-14(2)30-22(28)20-15-8-5-6-9-16(15)31-21(20)23-17(25)13-29-19(27)12-24-11-7-3-4-10-18(24)26/h14H,3-13H2,1-2H3,(H,23,25).
What are the key properties of propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[2-(2-oxoazepan-1-yl)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 42980106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).