2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H26N4O3S — CID 19131434

IUPAC2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)o2)sc2c1CCCC2
InChIInChI=1S/C23H26N4O3S/c1-25-22(29)20-17-7-3-4-8-18(17)31-23(20)26-21(28)15(14-24)13-16-9-10-19(30-16)27-11-5-2-6-12-27/h9-10,13H,2-8,11-12H2,1H3,(H,25,29)(H,26,28)/b15-13-
InChIKeyFKWZMGYVCRXSGX-SQFISAMPSA-N
MW438.55 g/mol
LogP4.12
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 19131434) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID19131434
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)o2)sc2c1CCCC2
InChIInChI=1S/C23H26N4O3S/c1-25-22(29)20-17-7-3-4-8-18(17)31-23(20)26-21(28)15(14-24)13-16-9-10-19(30-16)27-11-5-2-6-12-27/h9-10,13H,2-8,11-12H2,1H3,(H,25,29)(H,26,28)/b15-13-
InChIKeyFKWZMGYVCRXSGX-SQFISAMPSA-N
XLogP4.12
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_B(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

ethyl 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19131433
(E)-2-cyano-N-methyl-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 782493
(E)-3-[5-(azepan-1-yl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 39427451
(E)-2-cyano-N-phenyl-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enamide
CID 31979982
(Z)-2-cyano-N-(4-methylphenyl)-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
CID 21212312
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
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 21382839
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
4-[5-[(E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 21382718
N-(2-bromophenyl)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enamide
CID 5155842
methyl (E)-2-cyano-3-(5-pyrrolidin-1-ylfuran-2-yl)prop-2-enoate
CID 12603300
ethyl 2-[[3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744457

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 19131434) is 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)/C(C#N)=C\c2ccc(N3CCCCC3)o2)sc2c1CCCC2.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FKWZMGYVCRXSGX-SQFISAMPSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-25-22(29)20-17-7-3-4-8-18(17)31-23(20)26-21(28)15(14-24)13-16-9-10-19(30-16)27-11-5-2-6-12-27/h9-10,13H,2-8,11-12H2,1H3,(H,25,29)(H,26,28)/b15-13-.
What are the key properties of 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enoyl]amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 19131434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).