methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate

C26H17ClN2O4S — CID 17381031

IUPACmethyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C26H17ClN2O4S/c1-32-26(31)20-14-23(16-7-3-2-4-8-16)34-25(20)29-24(30)17(15-28)13-18-11-12-22(33-18)19-9-5-6-10-21(19)27/h2-14H,1H3,(H,29,30)/b17-13+
InChIKeyNDYGBGBHXNIBGW-GHRIWEEISA-N
MW488.95 g/mol
LogP6.66
Rot. Bonds6

About methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate

methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 17381031) has the molecular formula C26H17ClN2O4S and a molecular weight of 488.95 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID17381031
Molecular FormulaC26H17ClN2O4S
Molecular Weight488.95 g/mol
Exact Mass488.06
IUPAC Namemethyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C26H17ClN2O4S/c1-32-26(31)20-14-23(16-7-3-2-4-8-16)34-25(20)29-24(30)17(15-28)13-18-11-12-22(33-18)19-9-5-6-10-21(19)27/h2-14H,1H3,(H,29,30)/b17-13+
InChIKeyNDYGBGBHXNIBGW-GHRIWEEISA-N
XLogP6.66
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 170918788
methyl 2-[[(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 18863848
ethyl 2-[[3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744457
methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2713030
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 18863893
methyl 4-chloro-2-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126198049
2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863998
2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355661
methyl 2-chloro-4-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126002316
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
methyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 4594764
3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
CID 2023624

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate (CID 17381031) is methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is NDYGBGBHXNIBGW-GHRIWEEISA-N. The full InChI is InChI=1S/C26H17ClN2O4S/c1-32-26(31)20-14-23(16-7-3-2-4-8-16)34-25(20)29-24(30)17(15-28)13-18-11-12-22(33-18)19-9-5-6-10-21(19)27/h2-14H,1H3,(H,29,30)/b17-13+.
What are the key properties of methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 488.95 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 17381031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).