ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H31NO5S — CID 92757650

IUPACethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)OCC)c2C(=O)OCC)C1
InChIInChI=1S/C21H31NO5S/c1-4-8-14-11-12-15-16(13-14)28-20(19(15)21(25)27-6-3)22-17(23)9-7-10-18(24)26-5-2/h14H,4-13H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyXCERXMZYWJEJJF-CQSZACIVSA-N
MW409.55 g/mol
LogP4.50
Rot. Bonds10

About ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92757650) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92757650
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Nameethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)OCC)c2C(=O)OCC)C1
InChIInChI=1S/C21H31NO5S/c1-4-8-14-11-12-15-16(13-14)28-20(19(15)21(25)27-6-3)22-17(23)9-7-10-18(24)26-5-2/h14H,4-13H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyXCERXMZYWJEJJF-CQSZACIVSA-N
XLogP4.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095007
ethyl (6R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757333
ethyl (6R)-2-(cyclopropanecarbonylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756952
ethyl (6S)-6-ethyl-2-[(4-methoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994586
methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4229116
2-(4-chlorobutanoylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4185580
ethyl (6S)-6-tert-butyl-2-[(6-methoxy-6-oxohexanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757928
ethyl (6S)-6-tert-butyl-2-[(4-ethoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757843
methyl 6-ethyl-2-[[6-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-6-oxohexanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4059658
ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4224753
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 3711663

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92757650) is ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC[C@@H]1CCc2c(sc(NC(=O)CCCC(=O)OCC)c2C(=O)OCC)C1.
What is the InChIKey of ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XCERXMZYWJEJJF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-4-8-14-11-12-15-16(13-14)28-20(19(15)21(25)27-6-3)22-17(23)9-7-10-18(24)26-5-2/h14H,4-13H2,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[(5-ethoxy-5-oxopentanoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92757650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).