[2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium

C18H23N2O3S+ — CID 8998234

IUPAC[2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOC(=O)NC(=O)C[NH2+][C@@H](c1ccc(C(C)C)cc1)c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-12(2)13-6-8-14(9-7-13)17(15-5-4-10-24-15)19-11-16(21)20-18(22)23-3/h4-10,12,17,19H,11H2,1-3H3,(H,20,21,22)/p+1/t17-/m0/s1
InChIKeyDHNVIYNNRRIZEN-KRWDZBQOSA-O
MW347.46 g/mol
LogP2.41
Rot. Bonds6

About [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium

[2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8998234) has the molecular formula C18H23N2O3S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8998234
Molecular FormulaC18H23N2O3S+
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name[2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCOC(=O)NC(=O)C[NH2+][C@@H](c1ccc(C(C)C)cc1)c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-12(2)13-6-8-14(9-7-13)17(15-5-4-10-24-15)19-11-16(21)20-18(22)23-3/h4-10,12,17,19H,11H2,1-3H3,(H,20,21,22)/p+1/t17-/m0/s1
InChIKeyDHNVIYNNRRIZEN-KRWDZBQOSA-O
XLogP2.41
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998302
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8997999
[2-(methoxycarbonylamino)-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923649
[2-(methylcarbamoylamino)-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126198
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052120
[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
CID 8996595
[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998040
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004

Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium (CID 8998234) is [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium is COC(=O)NC(=O)C[NH2+][C@@H](c1ccc(C(C)C)cc1)c1cccs1.
What is the InChIKey of [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is DHNVIYNNRRIZEN-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H22N2O3S/c1-12(2)13-6-8-14(9-7-13)17(15-5-4-10-24-15)19-11-16(21)20-18(22)23-3/h4-10,12,17,19H,11H2,1-3H3,(H,20,21,22)/p+1/t17-/m0/s1.
What are the key properties of [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium?
[2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 347.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxycarbonylamino)-2-oxoethyl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8998234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).