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

C23H18N4O5S — CID 6190430

IUPAC2-[[(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C23H18N4O5S/c24-12-13(11-14-9-10-18(32-14)15-5-1-3-7-17(15)27(30)31)22(29)26-23-20(21(25)28)16-6-2-4-8-19(16)33-23/h1,3,5,7,9-11H,2,4,6,8H2,(H2,25,28)(H,26,29)/b13-11+
InChIKeyXGZCWVLADPBLEI-ACCUITESSA-N
MW462.49 g/mol
LogP4.44
Rot. Bonds6

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

2-[[(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6190430) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[[(E)-2-cyano-3-[5-(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-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID6190430
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name2-[[(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESN#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C23H18N4O5S/c24-12-13(11-14-9-10-18(32-14)15-5-1-3-7-17(15)27(30)31)22(29)26-23-20(21(25)28)16-6-2-4-8-19(16)33-23/h1,3,5,7,9-11H,2,4,6,8H2,(H2,25,28)(H,26,29)/b13-11+
InChIKeyXGZCWVLADPBLEI-ACCUITESSA-N
XLogP4.44
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-cyano-3-[5-(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-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6190430) is 2-[[(E)-2-cyano-3-[5-(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-(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-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[[(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XGZCWVLADPBLEI-ACCUITESSA-N. The full InChI is InChI=1S/C23H18N4O5S/c24-12-13(11-14-9-10-18(32-14)15-5-1-3-7-17(15)27(30)31)22(29)26-23-20(21(25)28)16-6-2-4-8-19(16)33-23/h1,3,5,7,9-11H,2,4,6,8H2,(H2,25,28)(H,26,29)/b13-11+.
What are the key properties of 2-[[(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 462.49 g/mol, XLogP of 4.44, 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-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6190430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).