2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H19N5O2S — CID 4704650

IUPAC2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESN#CC(=Cc1cn[nH]c1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C22H19N5O2S/c23-11-14(10-15-12-25-27-19(15)13-6-2-1-3-7-13)21(29)26-22-18(20(24)28)16-8-4-5-9-17(16)30-22/h1-3,6-7,10,12H,4-5,8-9H2,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyRBKKSEZJBKENLW-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.66
Rot. Bonds5

About 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4704650) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4704650
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESN#CC(=Cc1cn[nH]c1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C22H19N5O2S/c23-11-14(10-15-12-25-27-19(15)13-6-2-1-3-7-13)21(29)26-22-18(20(24)28)16-8-4-5-9-17(16)30-22/h1-3,6-7,10,12H,4-5,8-9H2,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyRBKKSEZJBKENLW-UHFFFAOYSA-N
XLogP3.66
TPSA124.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
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

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-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5142607
2-[[(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6190430
2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 4198925
2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146775
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 17368984
2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18864002
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 6151888
(6S)-2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5449807
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4710349
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide
CID 4644289

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4704650) is 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is N#CC(=Cc1cn[nH]c1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RBKKSEZJBKENLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c23-11-14(10-15-12-25-27-19(15)13-6-2-1-3-7-13)21(29)26-22-18(20(24)28)16-8-4-5-9-17(16)30-22/h1-3,6-7,10,12H,4-5,8-9H2,(H2,24,28)(H,25,27)(H,26,29).
What are the key properties of 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4704650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).