(2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide

C18H14ClN3OS — CID 71595439

IUPAC(2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide
SMILESC#C/C(=C\N(C)C)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C18H14ClN3OS/c1-4-12(10-22(2)3)17(23)21-18-15(9-20)16(11-24-18)13-5-7-14(19)8-6-13/h1,5-8,10-11H,2-3H3,(H,21,23)/b12-10+
InChIKeyQGQQENCNOLYNDU-ZRDIBKRKSA-N
MW355.85 g/mol
LogP3.96
Rot. Bonds4

About (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide

(2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide (PubChem CID 71595439) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide.

Molecular Properties

Compound Name(2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide
PubChem CID71595439
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name(2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide
SMILESC#C/C(=C\N(C)C)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C18H14ClN3OS/c1-4-12(10-22(2)3)17(23)21-18-15(9-20)16(11-24-18)13-5-7-14(19)8-6-13/h1,5-8,10-11H,2-3H3,(H,21,23)/b12-10+
InChIKeyQGQQENCNOLYNDU-ZRDIBKRKSA-N
XLogP3.96
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-cyano-4-(4-fluorophenyl)thiophen-2-yl]benzamide
CID 17285013
1-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea
CID 171783528
N-[3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]propanamide
CID 2971084
2,3-dichloro-N-[3-cyano-4-(2,4-dichlorophenyl)thiophen-2-yl]benzamide
CID 5175072
2-cyano-N-(3-cyano-4-phenylthiophen-2-yl)acetamide
CID 46731752
ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
CID 4281780
ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3804141
ethyl 4-(4-chlorophenyl)-2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 4138399
3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270987
ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3826310
ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 2793690
2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide
CID 23094859

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide?
The IUPAC name of (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide (CID 71595439) is (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide.
What is the SMILES notation for (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide?
The canonical SMILES for (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide is C#C/C(=C\N(C)C)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide?
The InChIKey is QGQQENCNOLYNDU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c1-4-12(10-22(2)3)17(23)21-18-15(9-20)16(11-24-18)13-5-7-14(19)8-6-13/h1,5-8,10-11H,2-3H3,(H,21,23)/b12-10+.
What are the key properties of (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide?
(2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide has a molecular weight of 355.85 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[4-(4-chlorophenyl)-3-cyanothiophen-2-yl]-2-(dimethylaminomethylidene)but-3-ynamide is sourced from PubChem (CID 71595439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).