methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C17H19BrN2O5S — CID 1294670

IUPACmethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc(Br)o2)c(C(=O)OC)c1C
InChIInChI=1S/C17H19BrN2O5S/c1-5-20(6-2)16(22)13-9(3)12(17(23)24-4)15(26-13)19-14(21)10-7-8-11(18)25-10/h7-8H,5-6H2,1-4H3,(H,19,21)
InChIKeyPVVHOJPBFUUJAQ-UHFFFAOYSA-N
MW443.32 g/mol
LogP3.93
Rot. Bonds6

About methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 1294670) has the molecular formula C17H19BrN2O5S and a molecular weight of 443.32 g/mol. Its IUPAC name is methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID1294670
Molecular FormulaC17H19BrN2O5S
Molecular Weight443.32 g/mol
Exact Mass442.02
IUPAC Namemethyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2ccc(Br)o2)c(C(=O)OC)c1C
InChIInChI=1S/C17H19BrN2O5S/c1-5-20(6-2)16(22)13-9(3)12(17(23)24-4)15(26-13)19-14(21)10-7-8-11(18)25-10/h7-8H,5-6H2,1-4H3,(H,19,21)
InChIKeyPVVHOJPBFUUJAQ-UHFFFAOYSA-N
XLogP3.93
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)furan-2-carboxamide
CID 673534
Methyl 2-(2-furylcarbonylamino)-5-methylthiophene-3-carboxylate
CID 1246438
Methyl 4-cyano-5-(2-furoylamino)-3-methyl-2-thiophenecarboxylate
CID 3150558
N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]furan-2-carboxamide
CID 7520892
Methyl 5-[(dimethylamino)carbonyl]-2-(2-furoylamino)-4-methyl-3-thiophenecarboxylate
CID 903699
Ethyl 5-[(dimethylamino)carbonyl]-4-methyl-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate
CID 1001290
Methyl 2-(furan-2-carboxamido)thiophene-3-carboxylate
CID 2808579
Glx351322
CID 2697686
2-[(Furan-2-carbonyl)-amino]-4-methyl-5-(pyrrolidine-1-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 644777
Methyl 2-(2-furoylamino)-4,5-dimethyl-3-thiophenecarboxylate
CID 726998
Ethyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1100907
N-[4-ethyl-5-methyl-3-(4-morpholinylcarbonyl)-2-thienyl]-2-furamide
CID 1246218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 1294670) is methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Br)o2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is PVVHOJPBFUUJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5S/c1-5-20(6-2)16(22)13-9(3)12(17(23)24-4)15(26-13)19-14(21)10-7-8-11(18)25-10/h7-8H,5-6H2,1-4H3,(H,19,21).
What are the key properties of methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 443.32 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromofuran-2-carbonyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1294670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).