N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C20H22N2O3S — CID 31440003

IUPACN-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)N[C@H](C)c1cc2ccccc2o1
InChIInChI=1S/C20H22N2O3S/c1-12(2)18(22-19(23)17-9-6-10-26-17)20(24)21-13(3)16-11-14-7-4-5-8-15(14)25-16/h4-13,18H,1-3H3,(H,21,24)(H,22,23)/t13-,18+/m1/s1
InChIKeyYZELCPSWSNIZBG-ACJLOTCBSA-N
MW370.47 g/mol
LogP4.13
Rot. Bonds6

About N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 31440003) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID31440003
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cccs1)C(=O)N[C@H](C)c1cc2ccccc2o1
InChIInChI=1S/C20H22N2O3S/c1-12(2)18(22-19(23)17-9-6-10-26-17)20(24)21-13(3)16-11-14-7-4-5-8-15(14)25-16/h4-13,18H,1-3H3,(H,21,24)(H,22,23)/t13-,18+/m1/s1
InChIKeyYZELCPSWSNIZBG-ACJLOTCBSA-N
XLogP4.13
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119272375
N-[1-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134049210
N-[1-[1-(2,5-dimethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46564443
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
N-[(2R)-1-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 39964034
N-[1-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47798414
3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
CID 64894336
1-[1-(1-benzofuran-2-yl)ethyl]-1-methyl-3-(thiophene-2-carbonylamino)urea
CID 42951446
N-[1-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55589295
N-[1-(1-benzofuran-2-yl)ethyl]-4,5-dibromothiophene-2-carboxamide
CID 78911568
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 31440003) is N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)[C@H](NC(=O)c1cccs1)C(=O)N[C@H](C)c1cc2ccccc2o1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is YZELCPSWSNIZBG-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12(2)18(22-19(23)17-9-6-10-26-17)20(24)21-13(3)16-11-14-7-4-5-8-15(14)25-16/h4-13,18H,1-3H3,(H,21,24)(H,22,23)/t13-,18+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 370.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 31440003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).