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

C19H28N2O4S — CID 78864337

IUPACpropan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CNC(=O)C(C)(C)C)sc2c1CCCC2
InChIInChI=1S/C19H28N2O4S/c1-11(2)25-17(23)15-12-8-6-7-9-13(12)26-16(15)21-14(22)10-20-18(24)19(3,4)5/h11H,6-10H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyIRRWXBUKUVZVMO-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.29
Rot. Bonds5

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

propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 78864337) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID78864337
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Namepropan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CNC(=O)C(C)(C)C)sc2c1CCCC2
InChIInChI=1S/C19H28N2O4S/c1-11(2)25-17(23)15-12-8-6-7-9-13(12)26-16(15)21-14(22)10-20-18(24)19(3,4)5/h11H,6-10H2,1-5H3,(H,20,24)(H,21,22)
InChIKeyIRRWXBUKUVZVMO-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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CID 4160751
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
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CID 3341185
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5210024
propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659
propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8613425
[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-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19553866
(E)-4-oxo-4-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]but-2-enoic acid
CID 903698
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3286950

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 78864337) is propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)CNC(=O)C(C)(C)C)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IRRWXBUKUVZVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-11(2)25-17(23)15-12-8-6-7-9-13(12)26-16(15)21-14(22)10-20-18(24)19(3,4)5/h11H,6-10H2,1-5H3,(H,20,24)(H,21,22).
What are the key properties of propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 380.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 78864337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).