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

C18H14ClN3O2S — CID 6042374

IUPAC(E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C18H14ClN3O2S/c19-12-3-5-13(6-4-12)22-18(15-10-25-11-16(15)21-22)20-17(23)8-7-14-2-1-9-24-14/h1-9H,10-11H2,(H,20,23)/b8-7+
InChIKeyHBXVOBMDLIWFMI-BQYQJAHWSA-N
MW371.85 g/mol
LogP4.52
Rot. Bonds4

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

(E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 6042374) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is (E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID6042374
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name(E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C18H14ClN3O2S/c19-12-3-5-13(6-4-12)22-18(15-10-25-11-16(15)21-22)20-17(23)8-7-14-2-1-9-24-14/h1-9H,10-11H2,(H,20,23)/b8-7+
InChIKeyHBXVOBMDLIWFMI-BQYQJAHWSA-N
XLogP4.52
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide (CID 6042374) is (E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2.
What is the InChIKey of (E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is HBXVOBMDLIWFMI-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c19-12-3-5-13(6-4-12)22-18(15-10-25-11-16(15)21-22)20-17(23)8-7-14-2-1-9-24-14/h1-9H,10-11H2,(H,20,23)/b8-7+.
What are the key properties of (E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 371.85 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 6042374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).