[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C23H27NO4S — CID 7352079

IUPAC[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C23H27NO4S/c1-23(2,3)17-11-9-15(10-12-17)21(26)24-20(25)14-28-22(27)19-13-16-7-5-4-6-8-18(16)29-19/h9-13H,4-8,14H2,1-3H3,(H,24,25,26)
InChIKeyPATMSJGUBBAKSJ-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.43
Rot. Bonds4

About [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7352079) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID7352079
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C23H27NO4S/c1-23(2,3)17-11-9-15(10-12-17)21(26)24-20(25)14-28-22(27)19-13-16-7-5-4-6-8-18(16)29-19/h9-13H,4-8,14H2,1-3H3,(H,24,25,26)
InChIKeyPATMSJGUBBAKSJ-UHFFFAOYSA-N
XLogP4.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649958
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623207
[2-(carbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4011288
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668997
[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3289333
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291972
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351987
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351974
(2-benzamido-2-oxoethyl) (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792206
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668987
[2-(4-methylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2414670
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855

Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7352079) is [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is PATMSJGUBBAKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-23(2,3)17-11-9-15(10-12-17)21(26)24-20(25)14-28-22(27)19-13-16-7-5-4-6-8-18(16)29-19/h9-13H,4-8,14H2,1-3H3,(H,24,25,26).
What are the key properties of [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7352079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).