methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate

C22H25Cl2N3O4S — CID 58994821

IUPACmethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(C)sc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C22H25Cl2N3O4S/c1-12-11-14(19(28)25-17(21(29)31-2)13-7-4-3-5-8-13)20(32-12)27-22(30)26-18-15(23)9-6-10-16(18)24/h6,9-11,13,17H,3-5,7-8H2,1-2H3,(H,25,28)(H2,26,27,30)/t17-/m0/s1
InChIKeyKNRKVRXZYWHPGW-KRWDZBQOSA-N
MW498.43 g/mol
LogP5.86
Rot. Bonds6

About methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate

methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate (PubChem CID 58994821) has the molecular formula C22H25Cl2N3O4S and a molecular weight of 498.43 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
PubChem CID58994821
Molecular FormulaC22H25Cl2N3O4S
Molecular Weight498.43 g/mol
Exact Mass497.09
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(C)sc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C22H25Cl2N3O4S/c1-12-11-14(19(28)25-17(21(29)31-2)13-7-4-3-5-8-13)20(32-12)27-22(30)26-18-15(23)9-6-10-16(18)24/h6,9-11,13,17H,3-5,7-8H2,1-2H3,(H,25,28)(H2,26,27,30)/t17-/m0/s1
InChIKeyKNRKVRXZYWHPGW-KRWDZBQOSA-N
XLogP5.86
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
CID 58994773
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
(2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carbonyl]amino]acetic acid
CID 11649926
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
CID 91559667
methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
CID 90951483
cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate
CID 69452843
methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate
CID 91354245
methyl (2S)-2-(4-methylcyclohexyl)-2-[[3-[(2,4,6-trichlorophenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 131738628
[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate
CID 87832846
(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69432448
(2S)-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-(1-methylpyrazol-4-yl)thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69433936

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate (CID 58994821) is methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1cc(C)sc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate?
The InChIKey is KNRKVRXZYWHPGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4S/c1-12-11-14(19(28)25-17(21(29)31-2)13-7-4-3-5-8-13)20(32-12)27-22(30)26-18-15(23)9-6-10-16(18)24/h6,9-11,13,17H,3-5,7-8H2,1-2H3,(H,25,28)(H2,26,27,30)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate?
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate has a molecular weight of 498.43 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate is sourced from PubChem (CID 58994821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).