[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate

C18H16Cl2N2O6S — CID 2571545

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H16Cl2N2O6S/c1-9(2)16(18(25)28-8-13(23)14-5-6-15(20)29-14)21-17(24)11-7-10(22(26)27)3-4-12(11)19/h3-7,9,16H,8H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyMQJIKOYIQCHXFS-MRXNPFEDSA-N
MW459.31 g/mol
LogP4.14
Rot. Bonds8

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 2571545) has the molecular formula C18H16Cl2N2O6S and a molecular weight of 459.31 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID2571545
Molecular FormulaC18H16Cl2N2O6S
Molecular Weight459.31 g/mol
Exact Mass458.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H16Cl2N2O6S/c1-9(2)16(18(25)28-8-13(23)14-5-6-15(20)29-14)21-17(24)11-7-10(22(26)27)3-4-12(11)19/h3-7,9,16H,8H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyMQJIKOYIQCHXFS-MRXNPFEDSA-N
XLogP4.14
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-nitrophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2510894
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927048
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324431
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927157
2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
CID 2549179
[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927719
(3-phenyl-1,2-oxazol-5-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 37142725
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide
CID 121180166

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate (CID 2571545) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is MQJIKOYIQCHXFS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16Cl2N2O6S/c1-9(2)16(18(25)28-8-13(23)14-5-6-15(20)29-14)21-17(24)11-7-10(22(26)27)3-4-12(11)19/h3-7,9,16H,8H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 459.31 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] (2R)-2-[(2-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2571545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).