2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C21H24N4O5S — CID 2976709

IUPAC2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2
InChIInChI=1S/C21H24N4O5S/c22-19(26)18-14-4-2-1-3-5-17(14)31-21(18)23-20(27)13-6-7-15(16(12-13)25(28)29)24-8-10-30-11-9-24/h6-7,12H,1-5,8-11H2,(H2,22,26)(H,23,27)
InChIKeyBWMCRTJMEQZZSZ-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.11
Rot. Bonds5

About 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 2976709) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID2976709
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2
InChIInChI=1S/C21H24N4O5S/c22-19(26)18-14-4-2-1-3-5-17(14)31-21(18)23-20(27)13-6-7-15(16(12-13)25(28)29)24-8-10-30-11-9-24/h6-7,12H,1-5,8-11H2,(H2,22,26)(H,23,27)
InChIKeyBWMCRTJMEQZZSZ-UHFFFAOYSA-N
XLogP3.11
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.11
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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 2976709) is 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCCC2.
What is the InChIKey of 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is BWMCRTJMEQZZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c22-19(26)18-14-4-2-1-3-5-17(14)31-21(18)23-20(27)13-6-7-15(16(12-13)25(28)29)24-8-10-30-11-9-24/h6-7,12H,1-5,8-11H2,(H2,22,26)(H,23,27).
What are the key properties of 2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 3.11, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2976709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).