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

C20H21NO5S — CID 7649958

IUPAC[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H21NO5S/c1-25-15-9-6-5-8-14(15)19(23)21-18(22)12-26-20(24)17-11-13-7-3-2-4-10-16(13)27-17/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,21,22,23)
InChIKeyFIXXBGGZONRXGE-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.14
Rot. Bonds5

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

[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7649958) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID7649958
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H21NO5S/c1-25-15-9-6-5-8-14(15)19(23)21-18(22)12-26-20(24)17-11-13-7-3-2-4-10-16(13)27-17/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,21,22,23)
InChIKeyFIXXBGGZONRXGE-UHFFFAOYSA-N
XLogP3.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methoxybenzoyl)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] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623207
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623334
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352079
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615890
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650080
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668997
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623879
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535883
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291832
[2-(carbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4011288
[2-(benzylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615873
[2-(methylcarbamoylamino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 3289333

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7649958) is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is COc1ccccc1C(=O)NC(=O)COC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is FIXXBGGZONRXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-25-15-9-6-5-8-14(15)19(23)21-18(22)12-26-20(24)17-11-13-7-3-2-4-10-16(13)27-17/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,21,22,23).
What are the key properties of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7649958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).