5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide

C18H17ClN4O4S — CID 3351801

IUPAC5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C
InChIInChI=1S/C18H17ClN4O4S/c1-4-22(5-2)18(25)15-10(3)13(9-20)17(28-15)21-16(24)12-7-6-11(23(26)27)8-14(12)19/h6-8H,4-5H2,1-3H3,(H,21,24)
InChIKeyUIQKWILIFQSLGE-UHFFFAOYSA-N
MW420.88 g/mol
LogP4.22
Rot. Bonds6

About 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide

5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide (PubChem CID 3351801) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
PubChem CID3351801
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC Name5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C
InChIInChI=1S/C18H17ClN4O4S/c1-4-22(5-2)18(25)15-10(3)13(9-20)17(28-15)21-16(24)12-7-6-11(23(26)27)8-14(12)19/h6-8H,4-5H2,1-3H3,(H,21,24)
InChIKeyUIQKWILIFQSLGE-UHFFFAOYSA-N
XLogP4.22
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 54.22
H-Bond Donors ≤ 51
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

methyl 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2295217
methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5066487
4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide
CID 6064426
5-[(5-chlorothiophene-2-carbonyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 5107734
4-cyano-5-[(3,4-dimethoxybenzoyl)amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131492
4-cyano-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131537
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
4-cyano-N,N-diethyl-3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2-carboxamide
CID 3766067
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 4054472
5-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1221070
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 3993179

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide (CID 3351801) is 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C.
What is the InChIKey of 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide?
The InChIKey is UIQKWILIFQSLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c1-4-22(5-2)18(25)15-10(3)13(9-20)17(28-15)21-16(24)12-7-6-11(23(26)27)8-14(12)19/h6-8H,4-5H2,1-3H3,(H,21,24).
What are the key properties of 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide?
5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide has a molecular weight of 420.88 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 3351801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).