2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H23N5O2S — CID 2346068

IUPAC2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)sc2c1CCCC2
InChIInChI=1S/C26H23N5O2S/c27-25(33)23-20-10-4-5-11-21(20)34-26(23)29-22(32)13-12-18-16-31(19-8-2-1-3-9-19)30-24(18)17-7-6-14-28-15-17/h1-3,6-9,12-16H,4-5,10-11H2,(H2,27,33)(H,29,32)/b13-12+
InChIKeyXPWHHKIVQZFRPF-OUKQBFOZSA-N
MW469.57 g/mol
LogP4.63
Rot. Bonds6

About 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2346068) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2346068
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)sc2c1CCCC2
InChIInChI=1S/C26H23N5O2S/c27-25(33)23-20-10-4-5-11-21(20)34-26(23)29-22(32)13-12-18-16-31(19-8-2-1-3-9-19)30-24(18)17-7-6-14-28-15-17/h1-3,6-9,12-16H,4-5,10-11H2,(H2,27,33)(H,29,32)/b13-12+
InChIKeyXPWHHKIVQZFRPF-OUKQBFOZSA-N
XLogP4.63
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2346068) is 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)sc2c1CCCC2.
What is the InChIKey of 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XPWHHKIVQZFRPF-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H23N5O2S/c27-25(33)23-20-10-4-5-11-21(20)34-26(23)29-22(32)13-12-18-16-31(19-8-2-1-3-9-19)30-24(18)17-7-6-14-28-15-17/h1-3,6-9,12-16H,4-5,10-11H2,(H2,27,33)(H,29,32)/b13-12+.
What are the key properties of 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2346068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).