[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C18H26N2O4S — CID 16515782

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C18H26N2O4S/c1-11(2)6-7-19-18(23)20-16(21)10-24-17(22)15-9-13-8-12(3)4-5-14(13)25-15/h9,11-12H,4-8,10H2,1-3H3,(H2,19,20,21,23)
InChIKeyJZQVSXXUPVWNFQ-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.90
Rot. Bonds6

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 16515782) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID16515782
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C18H26N2O4S/c1-11(2)6-7-19-18(23)20-16(21)10-24-17(22)15-9-13-8-12(3)4-5-14(13)25-15/h9,11-12H,4-8,10H2,1-3H3,(H2,19,20,21,23)
InChIKeyJZQVSXXUPVWNFQ-UHFFFAOYSA-N
XLogP2.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2500514
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792100
[2-(methylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792142
(2-benzamido-2-oxoethyl) (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792206
[2-(2-cyanoethylamino)-2-oxoethyl] (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792107
[2-oxo-2-(2-phenylethylamino)ethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 6915602
[2-(cycloheptylamino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402608
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402682
N-(3-aminobutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119495611
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
[2-(3-acetylanilino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16515803
[2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402443

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 16515782) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC(C)CCNC(=O)NC(=O)COC(=O)c1cc2c(s1)CCC(C)C2.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is JZQVSXXUPVWNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-11(2)6-7-19-18(23)20-16(21)10-24-17(22)15-9-13-8-12(3)4-5-14(13)25-15/h9,11-12H,4-8,10H2,1-3H3,(H2,19,20,21,23).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 366.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16515782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).