ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

C16H22BrNO3S — CID 90349443

IUPACethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Br)cc1N(C)C(=O)C1CCC(C)CC1
InChIInChI=1S/C16H22BrNO3S/c1-4-21-16(20)14-12(9-13(17)22-14)18(3)15(19)11-7-5-10(2)6-8-11/h9-11H,4-8H2,1-3H3
InChIKeyVYYHGCIMKZTTBS-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.48
Rot. Bonds4

About ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 90349443) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
PubChem CID90349443
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Nameethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Br)cc1N(C)C(=O)C1CCC(C)CC1
InChIInChI=1S/C16H22BrNO3S/c1-4-21-16(20)14-12(9-13(17)22-14)18(3)15(19)11-7-5-10(2)6-8-11/h9-11H,4-8H2,1-3H3
InChIKeyVYYHGCIMKZTTBS-UHFFFAOYSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-bromo-3-(thiolan-3-yl)thiophene-2-carboxylate
CID 165449475
ethyl 5-bromo-3-formylthiophene-2-carboxylate
CID 167407697
methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
CID 143672558
ethyl 3-amino-5-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
CID 103426599
methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 70803561
methyl 5-tert-butyl-3-[[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 70803322
methyl 5-methyl-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
CID 143623847
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylsulfonyloxycyclohexyl)amino]-5-(7-methyloctan-4-yl)thiophene-2-carboxylate
CID 89367679
ethyl 5-acetyl-2-(4-methylcyclohexyl)-1,3-thiazole-4-carboxylate
CID 107376074
ethyl 2-[(4-methylcyclohexanecarbonyl)-propylamino]acetate
CID 79005878
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CID 80613049

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (CID 90349443) is ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(Br)cc1N(C)C(=O)C1CCC(C)CC1.
What is the InChIKey of ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The InChIKey is VYYHGCIMKZTTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3S/c1-4-21-16(20)14-12(9-13(17)22-14)18(3)15(19)11-7-5-10(2)6-8-11/h9-11H,4-8H2,1-3H3.
What are the key properties of ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 388.33 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[methyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 90349443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).