[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate

C23H27Cl2N3O4S — CID 87832846

IUPAC[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate
SMILESCC(=O)ON(C(=O)c1cc(C(C)C)sc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C23H27Cl2N3O4S/c1-13(2)19-12-16(22(30)28(32-14(3)29)15-8-5-4-6-9-15)21(33-19)27-23(31)26-20-17(24)10-7-11-18(20)25/h7,10-13,15H,4-6,8-9H2,1-3H3,(H2,26,27,31)
InChIKeyMOFKGLZISOKIDR-UHFFFAOYSA-N
MW512.46 g/mol
LogP7.08
Rot. Bonds5

About [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate

[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate (PubChem CID 87832846) has the molecular formula C23H27Cl2N3O4S and a molecular weight of 512.46 g/mol. Its IUPAC name is [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate.

Molecular Properties

Compound Name[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate
PubChem CID87832846
Molecular FormulaC23H27Cl2N3O4S
Molecular Weight512.46 g/mol
Exact Mass511.11
IUPAC Name[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate
SMILESCC(=O)ON(C(=O)c1cc(C(C)C)sc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1
InChIInChI=1S/C23H27Cl2N3O4S/c1-13(2)19-12-16(22(30)28(32-14(3)29)15-8-5-4-6-9-15)21(33-19)27-23(31)26-20-17(24)10-7-11-18(20)25/h7,10-13,15H,4-6,8-9H2,1-3H3,(H2,26,27,31)
InChIKeyMOFKGLZISOKIDR-UHFFFAOYSA-N
XLogP7.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylic acid
CID 57423495
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-methylthiophene-3-carbonyl]amino]acetate
CID 58994821
cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate
CID 69452843
[cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate
CID 87832368
(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69432448
2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carboxylic acid
CID 57423489
2-[cyclohexyl-[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]acetic acid
CID 69435943
N-(2,6-dichlorophenyl)cyclohexanecarboxamide
CID 897145
3-(2,6-dichlorophenyl)-1,1-di(propan-2-yl)urea
CID 4674154
N-(cyclohexylmethyl)-2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287227
methyl 3-chloro-2-(cyclohexylamino)benzoate
CID 643290
2-chloro-N-[4-(dicyclohexylcarbamoyl)phenyl]benzamide
CID 2214995

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate?
The IUPAC name of [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate (CID 87832846) is [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate.
What is the SMILES notation for [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate?
The canonical SMILES for [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate is CC(=O)ON(C(=O)c1cc(C(C)C)sc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1.
What is the InChIKey of [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate?
The InChIKey is MOFKGLZISOKIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O4S/c1-13(2)19-12-16(22(30)28(32-14(3)29)15-8-5-4-6-9-15)21(33-19)27-23(31)26-20-17(24)10-7-11-18(20)25/h7,10-13,15H,4-6,8-9H2,1-3H3,(H2,26,27,31).
What are the key properties of [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate?
[cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate has a molecular weight of 512.46 g/mol, XLogP of 7.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl-[2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carbonyl]amino] acetate is sourced from PubChem (CID 87832846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).