methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate

C18H19BrN2O2S2 — CID 67669679

IUPACmethyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate
SMILESCOC(=O)NC(Cc1ccc2sccc2c1)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C18H19BrN2O2S2/c1-21(10-15-9-14(19)11-25-15)17(20-18(22)23-2)8-12-3-4-16-13(7-12)5-6-24-16/h3-7,9,11,17H,8,10H2,1-2H3,(H,20,22)
InChIKeyXSDUAEDVMNBPOU-UHFFFAOYSA-N
MW439.40 g/mol
LogP5.08
Rot. Bonds6

About methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate

methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate (PubChem CID 67669679) has the molecular formula C18H19BrN2O2S2 and a molecular weight of 439.40 g/mol. Its IUPAC name is methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate
PubChem CID67669679
Molecular FormulaC18H19BrN2O2S2
Molecular Weight439.40 g/mol
Exact Mass438.01
IUPAC Namemethyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate
SMILESCOC(=O)NC(Cc1ccc2sccc2c1)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C18H19BrN2O2S2/c1-21(10-15-9-14(19)11-25-15)17(20-18(22)23-2)8-12-3-4-16-13(7-12)5-6-24-16/h3-7,9,11,17H,8,10H2,1-2H3,(H,20,22)
InChIKeyXSDUAEDVMNBPOU-UHFFFAOYSA-N
XLogP5.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-acetamido-3-(1-benzothiophen-5-yl)propanoate
CID 139813685
tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
CID 168763872
methyl 2-[2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetate
CID 115462733
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1-benzothiophene
CID 131900878
N-[(4-bromothiophen-2-yl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 47042136
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(3-chlorophenyl)propan-1-one
CID 62052677
3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid
CID 122014671
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-N-methylpropanamide
CID 106112087
2-(1-benzothiophen-5-yl)-N-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]acetamide
CID 166370495
methyl 3-(1-benzothiophen-5-ylamino)-2-bromopropanoate
CID 103252347
(2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide
CID 163552363

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate?
The IUPAC name of methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate (CID 67669679) is methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate is COC(=O)NC(Cc1ccc2sccc2c1)N(C)Cc1cc(Br)cs1.
What is the InChIKey of methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate?
The InChIKey is XSDUAEDVMNBPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S2/c1-21(10-15-9-14(19)11-25-15)17(20-18(22)23-2)8-12-3-4-16-13(7-12)5-6-24-16/h3-7,9,11,17H,8,10H2,1-2H3,(H,20,22).
What are the key properties of methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate?
methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate has a molecular weight of 439.40 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(1-benzothiophen-5-yl)-1-[(4-bromothiophen-2-yl)methyl-methylamino]ethyl]carbamate is sourced from PubChem (CID 67669679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).