N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide

C18H16N4O5S — CID 3141589

IUPACN-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide
SMILESCc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C18H16N4O5S/c1-11-14(10-19)17(28-15(11)18(24)21-6-8-27-9-7-21)20-16(23)12-2-4-13(5-3-12)22(25)26/h2-5H,6-9H2,1H3,(H,20,23)
InChIKeyOHVNVMMNSGRHKA-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.56
Rot. Bonds4

About N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide

N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide (PubChem CID 3141589) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide
PubChem CID3141589
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC NameN-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide
SMILESCc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C18H16N4O5S/c1-11-14(10-19)17(28-15(11)18(24)21-6-8-27-9-7-21)20-16(23)12-2-4-13(5-3-12)22(25)26/h2-5H,6-9H2,1H3,(H,20,23)
InChIKeyOHVNVMMNSGRHKA-UHFFFAOYSA-N
XLogP2.56
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
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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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 3934361
4-cyano-N,N-diethyl-5-({3-nitro-4-methylbenzoyl}amino)-3-methyl-2-thiophenecarboxamide
CID 1220896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-nitro-4-(4-morpholinyl)benzamide
CID 3255937
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-4-nitrobenzamide
CID 3416523
4-cyano-5-({3-nitrobenzoyl}amino)-N,N,3-trimethylthiophene-2-carboxamide
CID 1009195
4-cyano-5-[(3,5-dinitrobenzoyl)amino]-N,N,3-trimethylthiophene-2-carboxamide
CID 1758013
N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-2-fluoro-benzamide
CID 1130935
N-[3-cyano-4-methyl-5-(morpholin-4-ylcarbonyl)(2-thienyl)]-2-phenylacetamide
CID 1130980
4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
CID 1130926
(E)-1-(4-morpholin-4-ylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-en-1-one
CID 137651279
ethyl 3-cyano-2-(2-nitrobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4671487
6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3709965

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide (CID 3141589) is N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide is Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N.
What is the InChIKey of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide?
The InChIKey is OHVNVMMNSGRHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-11-14(10-19)17(28-15(11)18(24)21-6-8-27-9-7-21)20-16(23)12-2-4-13(5-3-12)22(25)26/h2-5H,6-9H2,1H3,(H,20,23).
What are the key properties of N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide?
N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide has a molecular weight of 400.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 3141589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).