2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene

C23H21ClFNO6S — CID 18328197

IUPAC2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene
SMILESC#CC(C)Oc1cc(N(C(=O)O)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl.c1ccsc1
InChIInChI=1S/C19H17ClFNO6.C4H4S/c1-3-10(2)28-16-9-15(14(21)8-13(16)20)22(19(26)27)17(23)11-6-4-5-7-12(11)18(24)25;1-2-4-5-3-1/h1,8-10H,4-7H2,2H3,(H,24,25)(H,26,27);1-4H
InChIKeyJEEXQKLNDZAGNN-UHFFFAOYSA-N
MW493.94 g/mol
LogP5.59
Rot. Bonds5

About 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene

2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene (PubChem CID 18328197) has the molecular formula C23H21ClFNO6S and a molecular weight of 493.94 g/mol. Its IUPAC name is 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene.

Molecular Properties

Compound Name2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene
PubChem CID18328197
Molecular FormulaC23H21ClFNO6S
Molecular Weight493.94 g/mol
Exact Mass493.08
IUPAC Name2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene
SMILESC#CC(C)Oc1cc(N(C(=O)O)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl.c1ccsc1
InChIInChI=1S/C19H17ClFNO6.C4H4S/c1-3-10(2)28-16-9-15(14(21)8-13(16)20)22(19(26)27)17(23)11-6-4-5-7-12(11)18(24)25;1-2-4-5-3-1/h1,8-10H,4-7H2,2H3,(H,24,25)(H,26,27);1-4H
InChIKeyJEEXQKLNDZAGNN-UHFFFAOYSA-N
XLogP5.59
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate
CID 54565454
(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 22860353
2-[(2-chloroacetyl)-[4-chloro-5-(ethoxymethoxy)-2-fluorophenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 19096764
2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylic acid
CID 18328287
2-but-3-yn-2-yloxy-4-chlorobenzoic acid
CID 106795143
propan-2-yl 2-[benzoyl-[4-chloro-2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclohexene-1-carboxylate
CID 54025196
2-methoxyethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-[(4-methyl-3-pyridinyl)methyl]carbamoyl]cyclohexene-1-carboxylate
CID 18979871
(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 110193056
8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
CID 158867899
2-[(2-chloroacetyl)-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamoyl]cyclohexene-1-carboxylic acid
CID 19371414
1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone
CID 106795011
2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;trimethylsulfanium
CID 173262195

Frequently Asked Questions

What is the IUPAC name of 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene?
The IUPAC name of 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene (CID 18328197) is 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene.
What is the SMILES notation for 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene?
The canonical SMILES for 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene is C#CC(C)Oc1cc(N(C(=O)O)C(=O)C2=C(C(=O)O)CCCC2)c(F)cc1Cl.c1ccsc1.
What is the InChIKey of 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene?
The InChIKey is JEEXQKLNDZAGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO6.C4H4S/c1-3-10(2)28-16-9-15(14(21)8-13(16)20)22(19(26)27)17(23)11-6-4-5-7-12(11)18(24)25;1-2-4-5-3-1/h1,8-10H,4-7H2,2H3,(H,24,25)(H,26,27);1-4H.
What are the key properties of 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene?
2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene has a molecular weight of 493.94 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-carboxycarbamoyl]cyclohexene-1-carboxylic acid;thiophene is sourced from PubChem (CID 18328197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).