ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate

C22H22BrNO4S — CID 135520933

IUPACethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1N=CC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C22H22BrNO4S/c1-4-28-21(27)19-16(13-5-7-14(23)8-6-13)12-29-20(19)24-11-15-17(25)9-22(2,3)10-18(15)26/h5-8,11-12,25H,4,9-10H2,1-3H3
InChIKeyOVXUUKCSEGWBPD-UHFFFAOYSA-N
MW476.39 g/mol
LogP6.26
Rot. Bonds5

About ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate

ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate (PubChem CID 135520933) has the molecular formula C22H22BrNO4S and a molecular weight of 476.39 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate
PubChem CID135520933
Molecular FormulaC22H22BrNO4S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Nameethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1N=CC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C22H22BrNO4S/c1-4-28-21(27)19-16(13-5-7-14(23)8-6-13)12-29-20(19)24-11-15-17(25)9-22(2,3)10-18(15)26/h5-8,11-12,25H,4,9-10H2,1-3H3
InChIKeyOVXUUKCSEGWBPD-UHFFFAOYSA-N
XLogP6.26
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 135446684
ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
CID 4549710
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 135681111
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 135681107
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-phenylthiophene-3-carboxylate
CID 1244320
ethyl 4-(4-bromophenyl)-2-[[2-(diethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2411943
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4-phenylthiophene-3-carboxylate
CID 4660119
ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
CID 2388809
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate (CID 135520933) is ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1N=CC1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate?
The InChIKey is OVXUUKCSEGWBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4S/c1-4-28-21(27)19-16(13-5-7-14(23)8-6-13)12-29-20(19)24-11-15-17(25)9-22(2,3)10-18(15)26/h5-8,11-12,25H,4,9-10H2,1-3H3.
What are the key properties of ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate has a molecular weight of 476.39 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]thiophene-3-carboxylate is sourced from PubChem (CID 135520933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).