methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C23H22N4O4S — CID 6129016

IUPACmethyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2c(C)[nH]c3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C23H22N4O4S/c1-12-18(23(30)31-5)21(32-19(12)22(29)27(3)4)26-20(28)14(11-24)10-16-13(2)25-17-9-7-6-8-15(16)17/h6-10,25H,1-5H3,(H,26,28)/b14-10+
InChIKeyJXMYQRIBUHGOOB-GXDHUFHOSA-N
MW450.52 g/mol
LogP3.88
Rot. Bonds5

About methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 6129016) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID6129016
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Namemethyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C(C#N)=C/c2c(C)[nH]c3ccccc23)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C23H22N4O4S/c1-12-18(23(30)31-5)21(32-19(12)22(29)27(3)4)26-20(28)14(11-24)10-16-13(2)25-17-9-7-6-8-15(16)17/h6-10,25H,1-5H3,(H,26,28)/b14-10+
InChIKeyJXMYQRIBUHGOOB-GXDHUFHOSA-N
XLogP3.88
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
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)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 23476794
(Z)-2-cyano-N-(3-methoxypropyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 7275678
2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)prop-2-enamide
CID 5236654
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
methyl 5-carbamoyl-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6129198
methyl 5-carbamoyl-2-[[(E)-2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6129292
(Z)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170913005
(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 841501
methyl 2-[[(E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2238948
ethyl 2-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6067172
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382442

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 6129016) is methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C(C#N)=C/c2c(C)[nH]c3ccccc23)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is JXMYQRIBUHGOOB-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-12-18(23(30)31-5)21(32-19(12)22(29)27(3)4)26-20(28)14(11-24)10-16-13(2)25-17-9-7-6-8-15(16)17/h6-10,25H,1-5H3,(H,26,28)/b14-10+.
What are the key properties of methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-cyano-3-(2-methyl-1H-indol-3-yl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 6129016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).