ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate

C16H18BrNO3S2 — CID 23996164

IUPACethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccs2)sc(Br)c1CC(C)C
InChIInChI=1S/C16H18BrNO3S2/c1-4-21-16(20)12-10(8-9(2)3)13(17)23-15(12)18-14(19)11-6-5-7-22-11/h5-7,9H,4,8H2,1-3H3,(H,18,19)
InChIKeyQKEXPYKIZTYYED-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.20
Rot. Bonds6

About ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate

ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 23996164) has the molecular formula C16H18BrNO3S2 and a molecular weight of 416.36 g/mol. Its IUPAC name is ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
PubChem CID23996164
Molecular FormulaC16H18BrNO3S2
Molecular Weight416.36 g/mol
Exact Mass414.99
IUPAC Nameethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccs2)sc(Br)c1CC(C)C
InChIInChI=1S/C16H18BrNO3S2/c1-4-21-16(20)12-10(8-9(2)3)13(17)23-15(12)18-14(19)11-6-5-7-22-11/h5-7,9H,4,8H2,1-3H3,(H,18,19)
InChIKeyQKEXPYKIZTYYED-UHFFFAOYSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-methoxyphenyl)-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1047804
4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxamide
CID 725819
ethyl 5,5,7,7-tetramethyl-2-(thiophene-2-carbonylamino)-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163954
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 4-carbamoyl-2-methyl-5-(thiophene-2-carbonylamino)furan-3-carboxylate
CID 108733797
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
ethyl 5-ethyl-4-methyl-2-[[2-(thiophene-2-carbonyloxy)acetyl]amino]thiophene-3-carboxylate
CID 8631421
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 4175884
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17020686

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate (CID 23996164) is ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccs2)sc(Br)c1CC(C)C.
What is the InChIKey of ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is QKEXPYKIZTYYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S2/c1-4-21-16(20)12-10(8-9(2)3)13(17)23-15(12)18-14(19)11-6-5-7-22-11/h5-7,9H,4,8H2,1-3H3,(H,18,19).
What are the key properties of ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 416.36 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 23996164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).