[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

C23H22N2O5S — CID 2416188

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C23H22N2O5S/c1-29-17-11-14-7-3-2-6-13(14)10-16(17)23(28)30-12-19(26)25-22-20(21(24)27)15-8-4-5-9-18(15)31-22/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H2,24,27)(H,25,26)
InChIKeyXNZBVNLNGRPSOB-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.68
Rot. Bonds6

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 2416188) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID2416188
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C23H22N2O5S/c1-29-17-11-14-7-3-2-6-13(14)10-16(17)23(28)30-12-19(26)25-22-20(21(24)27)15-8-4-5-9-18(15)31-22/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H2,24,27)(H,25,26)
InChIKeyXNZBVNLNGRPSOB-UHFFFAOYSA-N
XLogP3.68
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3898620
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
methyl 2-[[2-(2,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5013717
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789956
ethyl (6S)-2-[[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2450586
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648767
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 4555560
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524240
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
methyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2429905
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8958555

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 2416188) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is XNZBVNLNGRPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-29-17-11-14-7-3-2-6-13(14)10-16(17)23(28)30-12-19(26)25-22-20(21(24)27)15-8-4-5-9-18(15)31-22/h2-3,6-7,10-11H,4-5,8-9,12H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 2416188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).