2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C19H20N4O5S — CID 2852187

IUPAC2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCC2
InChIInChI=1S/C19H20N4O5S/c20-17(24)16-12-2-1-3-15(12)29-19(16)21-18(25)11-4-5-13(14(10-11)23(26)27)22-6-8-28-9-7-22/h4-5,10H,1-3,6-9H2,(H2,20,24)(H,21,25)
InChIKeyZZTCFSYTYVEXAF-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.33
Rot. Bonds5

About 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 2852187) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID2852187
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCC2
InChIInChI=1S/C19H20N4O5S/c20-17(24)16-12-2-1-3-15(12)29-19(16)21-18(25)11-4-5-13(14(10-11)23(26)27)22-6-8-28-9-7-22/h4-5,10H,1-3,6-9H2,(H2,20,24)(H,21,25)
InChIKeyZZTCFSYTYVEXAF-UHFFFAOYSA-N
XLogP2.33
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 2852187) is 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCC2.
What is the InChIKey of 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is ZZTCFSYTYVEXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c20-17(24)16-12-2-1-3-15(12)29-19(16)21-18(25)11-4-5-13(14(10-11)23(26)27)22-6-8-28-9-7-22/h4-5,10H,1-3,6-9H2,(H2,20,24)(H,21,25).
What are the key properties of 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2852187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).