5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C20H19BrN4O4S — CID 55833038

IUPAC5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H19BrN4O4S/c1-12(23-19(27)16-8-9-17(21)30-16)18(26)24-13-4-6-14(7-5-13)25-20(28)22-11-15-3-2-10-29-15/h2-10,12H,11H2,1H3,(H,23,27)(H,24,26)(H2,22,25,28)
InChIKeyHLGBHSHOBUIYRK-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.18
Rot. Bonds7

About 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 55833038) has the molecular formula C20H19BrN4O4S and a molecular weight of 491.37 g/mol. Its IUPAC name is 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID55833038
Molecular FormulaC20H19BrN4O4S
Molecular Weight491.37 g/mol
Exact Mass490.03
IUPAC Name5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H19BrN4O4S/c1-12(23-19(27)16-8-9-17(21)30-16)18(26)24-13-4-6-14(7-5-13)25-20(28)22-11-15-3-2-10-29-15/h2-10,12H,11H2,1H3,(H,23,27)(H,24,26)(H2,22,25,28)
InChIKeyHLGBHSHOBUIYRK-UHFFFAOYSA-N
XLogP4.18
TPSA112.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]propanamide
CID 29367214
tert-butyl N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]carbamate
CID 55560299
5-bromo-N-[1-(4-iodoanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55831882
N-[(2R)-1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 95145619
5-bromo-N-[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 55825095
4-tert-butyl-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 134050577
5-bromo-N-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]thiophene-2-carboxamide
CID 55833327
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-2,2-diphenylacetamide
CID 35335039
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
(2S)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(phenylcarbamoylamino)propanamide
CID 94441497
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 86885500
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 55833038) is 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1ccc(Br)s1)C(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1.
What is the InChIKey of 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is HLGBHSHOBUIYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S/c1-12(23-19(27)16-8-9-17(21)30-16)18(26)24-13-4-6-14(7-5-13)25-20(28)22-11-15-3-2-10-29-15/h2-10,12H,11H2,1H3,(H,23,27)(H,24,26)(H2,22,25,28).
What are the key properties of 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 491.37 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[4-(furan-2-ylmethylcarbamoylamino)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55833038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).