4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide

C20H20N4O4S — CID 6064426

IUPAC4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C#N)c1C
InChIInChI=1S/C20H20N4O4S/c1-4-23(5-2)20(26)18-13(3)16(12-21)19(29-18)22-17(25)11-8-14-6-9-15(10-7-14)24(27)28/h6-11H,4-5H2,1-3H3,(H,22,25)/b11-8+
InChIKeyFRSUQHFBQLMCIC-DHZHZOJOSA-N
MW412.47 g/mol
LogP3.97
Rot. Bonds7

About 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide

4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide (PubChem CID 6064426) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide
PubChem CID6064426
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C#N)c1C
InChIInChI=1S/C20H20N4O4S/c1-4-23(5-2)20(26)18-13(3)16(12-21)19(29-18)22-17(25)11-8-14-6-9-15(10-7-14)24(27)28/h6-11H,4-5H2,1-3H3,(H,22,25)/b11-8+
InChIKeyFRSUQHFBQLMCIC-DHZHZOJOSA-N
XLogP3.97
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-4-nitrobenzoyl)amino]-4-cyano-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 3351801
(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 55336620
methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1022810
N,N'-bis[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]butanediamide
CID 4609681
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6111834
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1219738
(Z)-N-(3-cyanothiophen-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 42387606
methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1220723
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7092285
4-cyano-N,N-diethyl-3-methyl-5-[(3-methylbenzoyl)amino]thiophene-2-carboxamide
CID 1040259
N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-2-methylfuran-3-carboxamide
CID 3559996

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide?
The IUPAC name of 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide (CID 6064426) is 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide is CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C#N)c1C.
What is the InChIKey of 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide?
The InChIKey is FRSUQHFBQLMCIC-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-4-23(5-2)20(26)18-13(3)16(12-21)19(29-18)22-17(25)11-8-14-6-9-15(10-7-14)24(27)28/h6-11H,4-5H2,1-3H3,(H,22,25)/b11-8+.
What are the key properties of 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide?
4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 6064426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).