[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

C22H19N5O4S2 — CID 170911310

IUPAC[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCCC3)s2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H19N5O4S2/c1-30-17-12-14(6-7-16(17)31-20(29)18-5-4-10-32-18)11-15(13-23)19(28)24-21-25-26-22(33-21)27-8-2-3-9-27/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25,28)/b15-11-
InChIKeyRMSNGLFQHJSOFN-PTNGSMBKSA-N
MW481.56 g/mol
LogP3.97
Rot. Bonds7

About [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 170911310) has the molecular formula C22H19N5O4S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID170911310
Molecular FormulaC22H19N5O4S2
Molecular Weight481.56 g/mol
Exact Mass481.09
IUPAC Name[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCCC3)s2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H19N5O4S2/c1-30-17-12-14(6-7-16(17)31-20(29)18-5-4-10-32-18)11-15(13-23)19(28)24-21-25-26-22(33-21)27-8-2-3-9-27/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25,28)/b15-11-
InChIKeyRMSNGLFQHJSOFN-PTNGSMBKSA-N
XLogP3.97
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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[4-[(Z)-3-(2-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 60528913
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[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
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3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
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[4-[(E)-2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
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(Z)-2-cyano-3-[4-(2-phenoxyethoxy)phenyl]-N-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 170911310) is [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCCC3)s2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is RMSNGLFQHJSOFN-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H19N5O4S2/c1-30-17-12-14(6-7-16(17)31-20(29)18-5-4-10-32-18)11-15(13-23)19(28)24-21-25-26-22(33-21)27-8-2-3-9-27/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25,28)/b15-11-.
What are the key properties of [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-oxo-3-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 170911310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).