2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide

C21H22FN3O3S2 — CID 2141016

IUPAC2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide
SMILESCCc1ccc(N(CC(=O)Nc2ccc(F)cc2)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1
InChIInChI=1S/C21H22FN3O3S2/c1-2-14-3-9-17(10-4-14)25(11-20(26)23-16-7-5-15(22)6-8-16)21-24-18-12-30(27,28)13-19(18)29-21/h3-10,18-19H,2,11-13H2,1H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyFOYIEQAGTPWORV-RTBURBONSA-N
MW447.56 g/mol
LogP3.10
Rot. Bonds5

About 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide

2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide (PubChem CID 2141016) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide
PubChem CID2141016
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide
SMILESCCc1ccc(N(CC(=O)Nc2ccc(F)cc2)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1
InChIInChI=1S/C21H22FN3O3S2/c1-2-14-3-9-17(10-4-14)25(11-20(26)23-16-7-5-15(22)6-8-16)21-24-18-12-30(27,28)13-19(18)29-21/h3-10,18-19H,2,11-13H2,1H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyFOYIEQAGTPWORV-RTBURBONSA-N
XLogP3.10
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide (CID 2141016) is 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide is CCc1ccc(N(CC(=O)Nc2ccc(F)cc2)C2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1.
What is the InChIKey of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide?
The InChIKey is FOYIEQAGTPWORV-RTBURBONSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-2-14-3-9-17(10-4-14)25(11-20(26)23-16-7-5-15(22)6-8-16)21-24-18-12-30(27,28)13-19(18)29-21/h3-10,18-19H,2,11-13H2,1H3,(H,23,26)/t18-,19-/m1/s1.
What are the key properties of 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide?
2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-ethylanilino)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2141016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).