ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C15H20N2O4S — CID 7521670

IUPACethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)CC)sc2c1CCCC2
InChIInChI=1S/C15H20N2O4S/c1-3-11(18)16-14-12(13(19)17-15(20)21-4-2)9-7-5-6-8-10(9)22-14/h3-8H2,1-2H3,(H,16,18)(H,17,19,20)
InChIKeyUCPCOVTYFVMUGQ-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.86
Rot. Bonds4

About ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7521670) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID7521670
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Nameethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)CC)sc2c1CCCC2
InChIInChI=1S/C15H20N2O4S/c1-3-11(18)16-14-12(13(19)17-15(20)21-4-2)9-7-5-6-8-10(9)22-14/h3-8H2,1-2H3,(H,16,18)(H,17,19,20)
InChIKeyUCPCOVTYFVMUGQ-UHFFFAOYSA-N
XLogP2.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[2-(propanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521540
ethyl N-[2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521928
ethyl N-[2-[[2-(4-methylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 41126482
ethyl N-[2-[(3-chlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 7521947
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779
ethyl N-[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521529
ethyl N-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 16879907
ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521652
ethyl N-[2-[[4-(dimethylamino)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521555
N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
ethyl N-[2-[(4-ethylsulfanylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7579351
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 44917872

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7521670) is ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)CC)sc2c1CCCC2.
What is the InChIKey of ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is UCPCOVTYFVMUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-3-11(18)16-14-12(13(19)17-15(20)21-4-2)9-7-5-6-8-10(9)22-14/h3-8H2,1-2H3,(H,16,18)(H,17,19,20).
What are the key properties of ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 324.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).