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

C26H23N5O2S — CID 5095901

IUPAC2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C=Cc2cn(-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)
InChIKeyXPWHHKIVQZFRPF-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.63
Rot. Bonds6

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

2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5095901) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5095901
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C=Cc2cn(-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)
InChIKeyXPWHHKIVQZFRPF-UHFFFAOYSA-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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Related Compounds

(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
ethyl 2-[3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4238914
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 75671414
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001248
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
(E)-N-(3-nitrophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9411141
(E)-N-(2,4-difluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9165077
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide
CID 56515256

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5095901) is 2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccnc2)sc2c1CCCC2.
What is the InChIKey of 2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XPWHHKIVQZFRPF-UHFFFAOYSA-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).
What are the key properties of 2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-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-[3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5095901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).