N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C19H17F3N2O2S — CID 2539402

IUPACN'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)NNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)14-6-3-4-12(10-14)8-9-17(25)23-24-18(26)16-11-13-5-1-2-7-15(13)27-16/h3-4,6,8-11H,1-2,5,7H2,(H,23,25)(H,24,26)/b9-8+
InChIKeyUTZAHNGRSHWORL-CMDGGOBGSA-N
MW394.42 g/mol
LogP4.12
Rot. Bonds3

About N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 2539402) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID2539402
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC NameN'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)NNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)14-6-3-4-12(10-14)8-9-17(25)23-24-18(26)16-11-13-5-1-2-7-15(13)27-16/h3-4,6,8-11H,1-2,5,7H2,(H,23,25)(H,24,26)/b9-8+
InChIKeyUTZAHNGRSHWORL-CMDGGOBGSA-N
XLogP4.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9441612
(4-tert-butylphenyl)methyl N-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]carbamate
CID 45109075
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
3-phenyl-N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-1H-pyrazole-5-carbohydrazide
CID 24645614
N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9092558
(E)-N-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6219909
N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 71983148
(E)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enehydrazide
CID 26840117
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9092555
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
N-(3-formylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 106912608

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 2539402) is N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is O=C(/C=C/c1cccc(C(F)(F)F)c1)NNC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is UTZAHNGRSHWORL-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c20-19(21,22)14-6-3-4-12(10-14)8-9-17(25)23-24-18(26)16-11-13-5-1-2-7-15(13)27-16/h3-4,6,8-11H,1-2,5,7H2,(H,23,25)(H,24,26)/b9-8+.
What are the key properties of N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 394.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 2539402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).