ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate

C14H16Cl2N2O3S — CID 165147204

IUPACethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1sc(Cl)c(Cl)c1C#N
InChIInChI=1S/C14H16Cl2N2O3S/c1-4-21-14(20)9(5-7(2)3)18-13(19)11-8(6-17)10(15)12(16)22-11/h7,9H,4-5H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeySPNYUPOKZRKBFA-VIFPVBQESA-N
MW363.27 g/mol
LogP3.63
Rot. Bonds6

About ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate

ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 165147204) has the molecular formula C14H16Cl2N2O3S and a molecular weight of 363.27 g/mol. Its IUPAC name is ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate
PubChem CID165147204
Molecular FormulaC14H16Cl2N2O3S
Molecular Weight363.27 g/mol
Exact Mass362.03
IUPAC Nameethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1sc(Cl)c(Cl)c1C#N
InChIInChI=1S/C14H16Cl2N2O3S/c1-4-21-14(20)9(5-7(2)3)18-13(19)11-8(6-17)10(15)12(16)22-11/h7,9H,4-5H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeySPNYUPOKZRKBFA-VIFPVBQESA-N
XLogP3.63
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

ethyl 4-amino-4-oxo-2-[(3,4,5-trichlorothiophene-2-carbonyl)amino]butanoate
CID 156523807
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
CID 125041848
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 15753629
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 890435
ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate
CID 171935299
ethyl (2S)-2-[(4-butoxybenzoyl)amino]-4-methylpentanoate
CID 54314301
3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55355112
cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
CID 7169258
[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648864
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate (CID 165147204) is ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)c1sc(Cl)c(Cl)c1C#N.
What is the InChIKey of ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is SPNYUPOKZRKBFA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16Cl2N2O3S/c1-4-21-14(20)9(5-7(2)3)18-13(19)11-8(6-17)10(15)12(16)22-11/h7,9H,4-5H2,1-3H3,(H,18,19)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate?
ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 363.27 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4,5-dichloro-3-cyanothiophene-2-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 165147204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).