[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C16H13Cl2N5O3S — CID 52582743

IUPAC[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1sccc1-n1cnnn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N5O3S/c1-9(11-3-2-10(17)6-12(11)18)20-14(24)7-26-16(25)15-13(4-5-27-15)23-8-19-21-22-23/h2-6,8-9H,7H2,1H3,(H,20,24)/t9-/m0/s1
InChIKeyIUXMFCVIRSOEBX-VIFPVBQESA-N
MW426.29 g/mol
LogP3.06
Rot. Bonds6

About [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 52582743) has the molecular formula C16H13Cl2N5O3S and a molecular weight of 426.29 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
PubChem CID52582743
Molecular FormulaC16H13Cl2N5O3S
Molecular Weight426.29 g/mol
Exact Mass425.01
IUPAC Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1sccc1-n1cnnn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N5O3S/c1-9(11-3-2-10(17)6-12(11)18)20-14(24)7-26-16(25)15-13(4-5-27-15)23-8-19-21-22-23/h2-6,8-9H,7H2,1H3,(H,20,24)/t9-/m0/s1
InChIKeyIUXMFCVIRSOEBX-VIFPVBQESA-N
XLogP3.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-5-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55704881
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55705057
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2506559
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 18082117
N-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-4-(tetrazol-1-yl)benzamide
CID 46547369
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428081
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 154860819
ethyl 5-ethyl-2-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55704821
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518897
phenacyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428094
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515584

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 52582743) is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is C[C@H](NC(=O)COC(=O)c1sccc1-n1cnnn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The InChIKey is IUXMFCVIRSOEBX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13Cl2N5O3S/c1-9(11-3-2-10(17)6-12(11)18)20-14(24)7-26-16(25)15-13(4-5-27-15)23-8-19-21-22-23/h2-6,8-9H,7H2,1H3,(H,20,24)/t9-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 426.29 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 52582743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).