2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H21N3O3S — CID 2034470

IUPAC2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1Cc2cc(/C=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)ccc2O1
InChIInChI=1S/C22H21N3O3S/c1-12-8-14-9-13(6-7-17(14)28-12)10-15(11-23)21(27)25-22-19(20(24)26)16-4-2-3-5-18(16)29-22/h6-7,9-10,12H,2-5,8H2,1H3,(H2,24,26)(H,25,27)/b15-10+/t12-/m0/s1
InChIKeyVWXUCNCXBJPTKA-XBUHWIKASA-N
MW407.50 g/mol
LogP3.59
Rot. Bonds4

About 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2034470) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2034470
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1Cc2cc(/C=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)ccc2O1
InChIInChI=1S/C22H21N3O3S/c1-12-8-14-9-13(6-7-17(14)28-12)10-15(11-23)21(27)25-22-19(20(24)26)16-4-2-3-5-18(16)29-22/h6-7,9-10,12H,2-5,8H2,1H3,(H2,24,26)(H,25,27)/b15-10+/t12-/m0/s1
InChIKeyVWXUCNCXBJPTKA-XBUHWIKASA-N
XLogP3.59
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.59
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'}

Analyze 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5142607
2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146775
2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790155
ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
(6S)-2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5449807
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 19109254
(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide
CID 167958482
ethyl 2-[[(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6213884
ethyl 2-[[(Z)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2130439
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
ethyl 2-[[(Z)-3-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382278
ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6154206

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2034470) is 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1Cc2cc(/C=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)ccc2O1.
What is the InChIKey of 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VWXUCNCXBJPTKA-XBUHWIKASA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-12-8-14-9-13(6-7-17(14)28-12)10-15(11-23)21(27)25-22-19(20(24)26)16-4-2-3-5-18(16)29-22/h6-7,9-10,12H,2-5,8H2,1H3,(H2,24,26)(H,25,27)/b15-10+/t12-/m0/s1.
What are the key properties of 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2034470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).