(Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide

C20H22FNO3S2 — CID 97377802

IUPAC(Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide
SMILESCN(C(=O)/C=C\c1ccc(-c2ccccc2F)s1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C20H22FNO3S2/c1-22(17-8-5-9-19(17)27(2,24)25)20(23)13-11-14-10-12-18(26-14)15-6-3-4-7-16(15)21/h3-4,6-7,10-13,17,19H,5,8-9H2,1-2H3/b13-11-/t17-,19+/m1/s1
InChIKeyZJSPHVMRDCMXPS-CEJNJJBFSA-N
MW407.53 g/mol
LogP3.99
Rot. Bonds5

About (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide

(Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide (PubChem CID 97377802) has the molecular formula C20H22FNO3S2 and a molecular weight of 407.53 g/mol. Its IUPAC name is (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide
PubChem CID97377802
Molecular FormulaC20H22FNO3S2
Molecular Weight407.53 g/mol
Exact Mass407.10
IUPAC Name(Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide
SMILESCN(C(=O)/C=C\c1ccc(-c2ccccc2F)s1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C20H22FNO3S2/c1-22(17-8-5-9-19(17)27(2,24)25)20(23)13-11-14-10-12-18(26-14)15-6-3-4-7-16(15)21/h3-4,6-7,10-13,17,19H,5,8-9H2,1-2H3/b13-11-/t17-,19+/m1/s1
InChIKeyZJSPHVMRDCMXPS-CEJNJJBFSA-N
XLogP3.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide?
The IUPAC name of (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide (CID 97377802) is (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide is CN(C(=O)/C=C\c1ccc(-c2ccccc2F)s1)[C@@H]1CCC[C@@H]1S(C)(=O)=O.
What is the InChIKey of (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide?
The InChIKey is ZJSPHVMRDCMXPS-CEJNJJBFSA-N. The full InChI is InChI=1S/C20H22FNO3S2/c1-22(17-8-5-9-19(17)27(2,24)25)20(23)13-11-14-10-12-18(26-14)15-6-3-4-7-16(15)21/h3-4,6-7,10-13,17,19H,5,8-9H2,1-2H3/b13-11-/t17-,19+/m1/s1.
What are the key properties of (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide?
(Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide has a molecular weight of 407.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methyl-N-[(1R,2S)-2-methylsulfonylcyclopentyl]prop-2-enamide is sourced from PubChem (CID 97377802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).