methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate

C13H12BrNO3S2 — CID 47143664

IUPACmethyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2ccc(Br)s2)s1
InChIInChI=1S/C13H12BrNO3S2/c1-15(7-8-3-6-11(14)19-8)12(16)9-4-5-10(20-9)13(17)18-2/h3-6H,7H2,1-2H3
InChIKeyVTZNDMMEUUJCJN-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.63
Rot. Bonds4

About methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate

methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate (PubChem CID 47143664) has the molecular formula C13H12BrNO3S2 and a molecular weight of 374.28 g/mol. Its IUPAC name is methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
PubChem CID47143664
Molecular FormulaC13H12BrNO3S2
Molecular Weight374.28 g/mol
Exact Mass372.94
IUPAC Namemethyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N(C)Cc2ccc(Br)s2)s1
InChIInChI=1S/C13H12BrNO3S2/c1-15(7-8-3-6-11(14)19-8)12(16)9-4-5-10(20-9)13(17)18-2/h3-6H,7H2,1-2H3
InChIKeyVTZNDMMEUUJCJN-UHFFFAOYSA-N
XLogP3.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
methyl 5-[(2-fluorophenyl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 134047005
3-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-methylbenzamide
CID 9108801
N-[(5-bromothiophen-2-yl)methyl]-2,5-dichloro-N-methylbenzamide
CID 27839407
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate
CID 75425998
N-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)-N-methylbenzamide
CID 27839410
N-[(5-bromothiophen-2-yl)methyl]-N-methylnaphthalene-2-carboxamide
CID 9108829
N-[(5-bromothiophen-2-yl)methyl]-6-methoxy-N-methylpyridine-3-carboxamide
CID 27839528
methyl 5-(diethylaminomethyl)thiophene-2-carboxylate
CID 71563456
methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate
CID 55028537
N-[2-[(5-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9119855
methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate
CID 21086213

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate (CID 47143664) is methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N(C)Cc2ccc(Br)s2)s1.
What is the InChIKey of methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate?
The InChIKey is VTZNDMMEUUJCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S2/c1-15(7-8-3-6-11(14)19-8)12(16)9-4-5-10(20-9)13(17)18-2/h3-6H,7H2,1-2H3.
What are the key properties of methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate?
methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate has a molecular weight of 374.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 47143664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).