N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C16H17BrN2O3S — CID 8963120

IUPACN-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)CNC(=O)c2cccs2)cc1Br
InChIInChI=1S/C16H17BrN2O3S/c1-10(11-5-6-13(22-2)12(17)8-11)19-15(20)9-18-16(21)14-4-3-7-23-14/h3-8,10H,9H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeySMWYKXPAYCUQGO-JTQLQIEISA-N
MW397.29 g/mol
LogP3.13
Rot. Bonds6

About N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 8963120) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID8963120
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC NameN-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)CNC(=O)c2cccs2)cc1Br
InChIInChI=1S/C16H17BrN2O3S/c1-10(11-5-6-13(22-2)12(17)8-11)19-15(20)9-18-16(21)14-4-3-7-23-14/h3-8,10H,9H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1
InChIKeySMWYKXPAYCUQGO-JTQLQIEISA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9418935
N-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 46433680
N-[2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]-3-methylbenzamide
CID 8963066
N-[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9437374
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
5-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 60674614
N-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 24637880
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 60866567
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
N-[3-[1-(4-bromophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192625

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 8963120) is N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is COc1ccc([C@H](C)NC(=O)CNC(=O)c2cccs2)cc1Br.
What is the InChIKey of N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is SMWYKXPAYCUQGO-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-10(11-5-6-13(22-2)12(17)8-11)19-15(20)9-18-16(21)14-4-3-7-23-14/h3-8,10H,9H2,1-2H3,(H,18,21)(H,19,20)/t10-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 397.29 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 8963120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).