ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide

C14H17BrN2O4S — CID 131882913

IUPACethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1c(CNC(N)=S)oc2ccc(OC)cc12
InChIInChI=1S/C14H16N2O4S.BrH/c1-3-19-13(17)12-9-6-8(18-2)4-5-10(9)20-11(12)7-16-14(15)21;/h4-6H,3,7H2,1-2H3,(H3,15,16,21);1H
InChIKeyFIYQFPDHPIRPPA-UHFFFAOYSA-N
MW389.27 g/mol
LogP2.53
Rot. Bonds5

About ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide

ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide (PubChem CID 131882913) has the molecular formula C14H17BrN2O4S and a molecular weight of 389.27 g/mol. Its IUPAC name is ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide
PubChem CID131882913
Molecular FormulaC14H17BrN2O4S
Molecular Weight389.27 g/mol
Exact Mass388.01
IUPAC Nameethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1c(CNC(N)=S)oc2ccc(OC)cc12
InChIInChI=1S/C14H16N2O4S.BrH/c1-3-19-13(17)12-9-6-8(18-2)4-5-10(9)20-11(12)7-16-14(15)21;/h4-6H,3,7H2,1-2H3,(H3,15,16,21);1H
InChIKeyFIYQFPDHPIRPPA-UHFFFAOYSA-N
XLogP2.53
TPSA86.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methoxy-2-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate chloride
CID 53313482
ethyl 5-methoxy-2-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxylate;hydrochloride
CID 90484357
ethyl 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate;hydrochloride
CID 2917341
ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 686798
tetraethyl 6-methoxynaphthalene-1,2,3,4-tetracarboxylate
CID 11733003
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate
CID 3124075
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
N-[[4-(carbamoylamino)phenyl]methyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 55910440
ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate
CID 23734294
N-[(1-hydroxycyclopentyl)methyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 111331196
5-methoxy-2-(2-methylpropyl)-1-benzofuran-3-carboxylic acid
CID 131696400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide?
The IUPAC name of ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide (CID 131882913) is ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide?
The canonical SMILES for ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide is Br.CCOC(=O)c1c(CNC(N)=S)oc2ccc(OC)cc12.
What is the InChIKey of ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide?
The InChIKey is FIYQFPDHPIRPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S.BrH/c1-3-19-13(17)12-9-6-8(18-2)4-5-10(9)20-11(12)7-16-14(15)21;/h4-6H,3,7H2,1-2H3,(H3,15,16,21);1H.
What are the key properties of ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide?
ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide has a molecular weight of 389.27 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide is sourced from PubChem (CID 131882913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).