(E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide

C21H18ClN3O2S — CID 121030382

IUPAC(E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)/C=C/c2ccccc2Cl)CSC3)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-27-16-9-7-15(8-10-16)25-21(17-12-28-13-19(17)24-25)23-20(26)11-6-14-4-2-3-5-18(14)22/h2-11H,12-13H2,1H3,(H,23,26)/b11-6+
InChIKeyIIFOXXLBDAZWMO-IZZDOVSWSA-N
MW411.91 g/mol
LogP4.93
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (PubChem CID 121030382) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
PubChem CID121030382
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name(E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)/C=C/c2ccccc2Cl)CSC3)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-27-16-9-7-15(8-10-16)25-21(17-12-28-13-19(17)24-25)23-20(26)11-6-14-4-2-3-5-18(14)22/h2-11H,12-13H2,1H3,(H,23,26)/b11-6+
InChIKeyIIFOXXLBDAZWMO-IZZDOVSWSA-N
XLogP4.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_55_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3450139
5-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]thiophene-2-carboxamide
CID 121030408
(Z)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 16812338
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5012911
3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 7484286
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4145166
3-methoxy-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 121030397
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylthiadiazole-5-carboxamide
CID 121030391
5-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 5177819
(Z)-N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 16812339
3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 7484484
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(3-methoxyphenyl)acetamide
CID 121030439

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (CID 121030382) is (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is COc1ccc(-n2nc3c(c2NC(=O)/C=C/c2ccccc2Cl)CSC3)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The InChIKey is IIFOXXLBDAZWMO-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-27-16-9-7-15(8-10-16)25-21(17-12-28-13-19(17)24-25)23-20(26)11-6-14-4-2-3-5-18(14)22/h2-11H,12-13H2,1H3,(H,23,26)/b11-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide has a molecular weight of 411.91 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 121030382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).