methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate

C27H26Cl2FN3O4S — CID 58994773

IUPACmethyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C27H26Cl2FN3O4S/c1-37-26(35)22(16-6-3-2-4-7-16)32-25(34)24-20(14-21(38-24)15-10-12-17(30)13-11-15)31-27(36)33-23-18(28)8-5-9-19(23)29/h5,8-14,16,22H,2-4,6-7H2,1H3,(H,32,34)(H2,31,33,36)/t22-/m0/s1
InChIKeyFFHSOMQDYAJJMJ-QFIPXVFZSA-N
MW578.49 g/mol
LogP7.36
Rot. Bonds7

About methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate

methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate (PubChem CID 58994773) has the molecular formula C27H26Cl2FN3O4S and a molecular weight of 578.49 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
PubChem CID58994773
Molecular FormulaC27H26Cl2FN3O4S
Molecular Weight578.49 g/mol
Exact Mass577.10
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C27H26Cl2FN3O4S/c1-37-26(35)22(16-6-3-2-4-7-16)32-25(34)24-20(14-21(38-24)15-10-12-17(30)13-11-15)31-27(36)33-23-18(28)8-5-9-19(23)29/h5,8-14,16,22H,2-4,6-7H2,1H3,(H,32,34)(H2,31,33,36)/t22-/m0/s1
InChIKeyFFHSOMQDYAJJMJ-QFIPXVFZSA-N
XLogP7.36
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.49
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate (CID 58994773) is methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate?
The InChIKey is FFHSOMQDYAJJMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O4S/c1-37-26(35)22(16-6-3-2-4-7-16)32-25(34)24-20(14-21(38-24)15-10-12-17(30)13-11-15)31-27(36)33-23-18(28)8-5-9-19(23)29/h5,8-14,16,22H,2-4,6-7H2,1H3,(H,32,34)(H2,31,33,36)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate?
methyl (2S)-2-cyclohexyl-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate has a molecular weight of 578.49 g/mol, XLogP of 7.36, 7 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-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-(4-fluorophenyl)thiophene-2-carbonyl]amino]acetate is sourced from PubChem (CID 58994773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).