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

C22H24N4O7S — CID 42965164

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C22H24N4O7S/c23-20(28)19-14-3-1-2-4-17(14)34-21(19)24-18(27)12-33-22(29)13-5-6-15(16(11-13)26(30)31)25-7-9-32-10-8-25/h5-6,11H,1-4,7-10,12H2,(H2,23,28)(H,24,27)
InChIKeyKLUMOBUTRDYJLY-UHFFFAOYSA-N
MW488.52 g/mol
LogP2.27
Rot. Bonds7

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

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 42965164) has the molecular formula C22H24N4O7S and a molecular weight of 488.52 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID42965164
Molecular FormulaC22H24N4O7S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C22H24N4O7S/c23-20(28)19-14-3-1-2-4-17(14)34-21(19)24-18(27)12-33-22(29)13-5-6-15(16(11-13)26(30)31)25-7-9-32-10-8-25/h5-6,11H,1-4,7-10,12H2,(H2,23,28)(H,24,27)
InChIKeyKLUMOBUTRDYJLY-UHFFFAOYSA-N
XLogP2.27
TPSA154.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 3596955
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 18194953
2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 17099185
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789956
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378426
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524858
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386658
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 5109707
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 11900606

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 42965164) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is NC(=O)c1c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is KLUMOBUTRDYJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7S/c23-20(28)19-14-3-1-2-4-17(14)34-21(19)24-18(27)12-33-22(29)13-5-6-15(16(11-13)26(30)31)25-7-9-32-10-8-25/h5-6,11H,1-4,7-10,12H2,(H2,23,28)(H,24,27).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 488.52 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 42965164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).