3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide

C18H13ClF4N2O2S2 — CID 89214114

IUPAC3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
SMILESCC1CC=C(C(=O)C/C(=N/NC(=O)c2sc3cc(F)ccc3c2Cl)C(F)(F)F)S1
InChIInChI=1S/C18H13ClF4N2O2S2/c1-8-2-5-12(28-8)11(26)7-14(18(21,22)23)24-25-17(27)16-15(19)10-4-3-9(20)6-13(10)29-16/h3-6,8H,2,7H2,1H3,(H,25,27)/b24-14-
InChIKeyPFLNFGRLFXTATQ-OYKKKHCWSA-N
MW464.89 g/mol
LogP5.71
Rot. Bonds5

About 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide (PubChem CID 89214114) has the molecular formula C18H13ClF4N2O2S2 and a molecular weight of 464.89 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
PubChem CID89214114
Molecular FormulaC18H13ClF4N2O2S2
Molecular Weight464.89 g/mol
Exact Mass464.00
IUPAC Name3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide
SMILESCC1CC=C(C(=O)C/C(=N/NC(=O)c2sc3cc(F)ccc3c2Cl)C(F)(F)F)S1
InChIInChI=1S/C18H13ClF4N2O2S2/c1-8-2-5-12(28-8)11(26)7-14(18(21,22)23)24-25-17(27)16-15(19)10-4-3-9(20)6-13(10)29-16/h3-6,8H,2,7H2,1H3,(H,25,27)/b24-14-
InChIKeyPFLNFGRLFXTATQ-OYKKKHCWSA-N
XLogP5.71
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.89
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

CID 5331386
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CID 5958262
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CID 819268
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CID 5972646
CID 5972646
CID 3921734
CID 3921734
CID 9603673
CID 9603673
CID 4082656
CID 4082656
CID 790250
CID 790250
CID 2340510
CID 2340510
CID 4142256
CID 4142256
CID 5334592
CID 5334592
CID 5338183
CID 5338183

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide (CID 89214114) is 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide is CC1CC=C(C(=O)C/C(=N/NC(=O)c2sc3cc(F)ccc3c2Cl)C(F)(F)F)S1.
What is the InChIKey of 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide?
The InChIKey is PFLNFGRLFXTATQ-OYKKKHCWSA-N. The full InChI is InChI=1S/C18H13ClF4N2O2S2/c1-8-2-5-12(28-8)11(26)7-14(18(21,22)23)24-25-17(27)16-15(19)10-4-3-9(20)6-13(10)29-16/h3-6,8H,2,7H2,1H3,(H,25,27)/b24-14-.
What are the key properties of 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide has a molecular weight of 464.89 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[(Z)-[1,1,1-trifluoro-4-(2-methyl-2,3-dihydrothiophen-5-yl)-4-oxobutan-2-ylidene]amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 89214114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).