benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate

C23H20N2O4S — CID 162405715

IUPACbenzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate
SMILESCOC(=O)N[C@@](C(=O)OCc1ccccc1)(c1ccsc1)c1c[nH]c2ccccc12
InChIInChI=1S/C23H20N2O4S/c1-28-22(27)25-23(17-11-12-30-15-17,19-13-24-20-10-6-5-9-18(19)20)21(26)29-14-16-7-3-2-4-8-16/h2-13,15,24H,14H2,1H3,(H,25,27)/t23-/m0/s1
InChIKeyLNQWGOJWFQGNRD-QHCPKHFHSA-N
MW420.49 g/mol
LogP4.57
Rot. Bonds6

About benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate

benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate (PubChem CID 162405715) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate.

Molecular Properties

Compound Namebenzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate
PubChem CID162405715
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namebenzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate
SMILESCOC(=O)N[C@@](C(=O)OCc1ccccc1)(c1ccsc1)c1c[nH]c2ccccc12
InChIInChI=1S/C23H20N2O4S/c1-28-22(27)25-23(17-11-12-30-15-17,19-13-24-20-10-6-5-9-18(19)20)21(26)29-14-16-7-3-2-4-8-16/h2-13,15,24H,14H2,1H3,(H,25,27)/t23-/m0/s1
InChIKeyLNQWGOJWFQGNRD-QHCPKHFHSA-N
XLogP4.57
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate
CID 162405712
benzyl (2R)-2-(furan-2-yl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate
CID 162405714
dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
CID 134106953
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
benzyl N-[1-(1H-indol-3-yl)-3-methylbutyl]carbamate
CID 71746013
(2S)-2-amino-3-(1H-indol-3-yl)-2,3-dimethylbutanoic acid;silane
CID 159014454
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
CID 122214202
[2-(1H-indol-3-yl)-2-methylpropyl]urea
CID 115168791
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-methylpropanoate
CID 134826624

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate?
The IUPAC name of benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate (CID 162405715) is benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate.
What is the SMILES notation for benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate?
The canonical SMILES for benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate is COC(=O)N[C@@](C(=O)OCc1ccccc1)(c1ccsc1)c1c[nH]c2ccccc12.
What is the InChIKey of benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate?
The InChIKey is LNQWGOJWFQGNRD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-28-22(27)25-23(17-11-12-30-15-17,19-13-24-20-10-6-5-9-18(19)20)21(26)29-14-16-7-3-2-4-8-16/h2-13,15,24H,14H2,1H3,(H,25,27)/t23-/m0/s1.
What are the key properties of benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate?
benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate has a molecular weight of 420.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate is sourced from PubChem (CID 162405715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).