methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate

C18H13N3O3S — CID 51044911

IUPACmethyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C18H13N3O3S/c1-24-18(23)16-15(6-7-25-16)21-17(22)11(9-19)8-12-10-20-14-5-3-2-4-13(12)14/h2-8,10,20H,1H3,(H,21,22)/b11-8+
InChIKeyWSUJSVHMFXTDEW-DHZHZOJOSA-N
MW351.39 g/mol
LogP3.56
Rot. Bonds4

About methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 51044911) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID51044911
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Namemethyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIInChI=1S/C18H13N3O3S/c1-24-18(23)16-15(6-7-25-16)21-17(22)11(9-19)8-12-10-20-14-5-3-2-4-13(12)14/h2-8,10,20H,1H3,(H,21,22)/b11-8+
InChIKeyWSUJSVHMFXTDEW-DHZHZOJOSA-N
XLogP3.56
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(1H-indol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 876651
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 1181989
methyl 3-[2-(1H-indol-3-ylmethylidene)hydrazinyl]thiophene-2-carboxylate
CID 3595531
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834788
ethyl 4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]benzoate
CID 2368300
(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
ethyl 2-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6067172
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 20834810
(Z)-2-cyano-N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 23476689
methyl 3-[[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]amino]thiophene-2-carboxylate
CID 2820250
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916320

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate (CID 51044911) is methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)/C(C#N)=C/c1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is WSUJSVHMFXTDEW-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-24-18(23)16-15(6-7-25-16)21-17(22)11(9-19)8-12-10-20-14-5-3-2-4-13(12)14/h2-8,10,20H,1H3,(H,21,22)/b11-8+.
What are the key properties of methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 351.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 51044911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).