6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C17H16N4O5S — CID 3709965

IUPAC6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C17H16N4O5S/c1-9(22)20-6-5-12-13(8-20)27-17(14(12)15(18)23)19-16(24)10-3-2-4-11(7-10)21(25)26/h2-4,7H,5-6,8H2,1H3,(H2,18,23)(H,19,24)
InChIKeyIYTZKVVXOOEJTG-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.91
Rot. Bonds4

About 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3709965) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID3709965
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C17H16N4O5S/c1-9(22)20-6-5-12-13(8-20)27-17(14(12)15(18)23)19-16(24)10-3-2-4-11(7-10)21(25)26/h2-4,7H,5-6,8H2,1H3,(H2,18,23)(H,19,24)
InChIKeyIYTZKVVXOOEJTG-UHFFFAOYSA-N
XLogP1.91
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-Methyl-2-(3-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2853935
6-Methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852188
tetrahydrobenzothiophene (THBT), 21
CID 4398380
tetrahydrobenzothiophene (THBT), 22
CID 5214710
tetrahydrobenzothiophene (THBT), 23
CID 45484341
2-({3-Nitro-4-methylbenzoyl}amino)-5-methyl-4-phenylthiophene-3-carboxamide
CID 1014820
4-(4-Tert-butylphenyl)-2-({3-nitrobenzoyl}amino)-5-methylthiophene-3-carboxamide
CID 1225264
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 3934361
2-[(2-Nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 675863
5-Methyl-2-(2-nitrobenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 4231279
tetrahydrobenzothiophene (THBT), 17
CID 45484316
tetrahydrobenzothiophene (THBT), 20
CID 45484327

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3709965) is 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C(N)=O)C1.
What is the InChIKey of 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is IYTZKVVXOOEJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-9(22)20-6-5-12-13(8-20)27-17(14(12)15(18)23)19-16(24)10-3-2-4-11(7-10)21(25)26/h2-4,7H,5-6,8H2,1H3,(H2,18,23)(H,19,24).
What are the key properties of 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3709965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).