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

C24H20N4O5S — CID 2146690

IUPAC2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O5S/c1-13-6-8-16(18(10-13)28(31)32)19-9-7-15(33-19)11-14(12-25)23(30)27-24-21(22(26)29)17-4-2-3-5-20(17)34-24/h6-11H,2-5H2,1H3,(H2,26,29)(H,27,30)/b14-11+
InChIKeyAEQLZDLLQHJDKM-SDNWHVSQSA-N
MW476.51 g/mol
LogP4.75
Rot. Bonds6

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

2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2146690) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2146690
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N4O5S/c1-13-6-8-16(18(10-13)28(31)32)19-9-7-15(33-19)11-14(12-25)23(30)27-24-21(22(26)29)17-4-2-3-5-20(17)34-24/h6-11H,2-5H2,1H3,(H2,26,29)(H,27,30)/b14-11+
InChIKeyAEQLZDLLQHJDKM-SDNWHVSQSA-N
XLogP4.75
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[[(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
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
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 21382694
(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6196994
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863909
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
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
butyl 2-[[3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3305430
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
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863606
ethyl 2-[[(Z)-3-[5-(5-chloro-2-methoxycarbonylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21381317

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2146690) is 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-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-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AEQLZDLLQHJDKM-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-13-6-8-16(18(10-13)28(31)32)19-9-7-15(33-19)11-14(12-25)23(30)27-24-21(22(26)29)17-4-2-3-5-20(17)34-24/h6-11H,2-5H2,1H3,(H2,26,29)(H,27,30)/b14-11+.
What are the key properties of 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2146690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).