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

C26H25Cl2N3O4S — CID 69452843

IUPACcyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate
SMILESO=C(Nc1sc(-c2ccccc2)cc1C(=O)NCC(=O)OC1CCCCC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H25Cl2N3O4S/c27-19-12-7-13-20(28)23(19)30-26(34)31-25-18(14-21(36-25)16-8-3-1-4-9-16)24(33)29-15-22(32)35-17-10-5-2-6-11-17/h1,3-4,7-9,12-14,17H,2,5-6,10-11,15H2,(H,29,33)(H2,30,31,34)
InChIKeyYNMLOVZYIZOTSP-UHFFFAOYSA-N
MW546.48 g/mol
LogP6.97
Rot. Bonds7

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

cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate (PubChem CID 69452843) has the molecular formula C26H25Cl2N3O4S and a molecular weight of 546.48 g/mol. Its IUPAC name is cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate
PubChem CID69452843
Molecular FormulaC26H25Cl2N3O4S
Molecular Weight546.48 g/mol
Exact Mass545.09
IUPAC Namecyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate
SMILESO=C(Nc1sc(-c2ccccc2)cc1C(=O)NCC(=O)OC1CCCCC1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C26H25Cl2N3O4S/c27-19-12-7-13-20(28)23(19)30-26(34)31-25-18(14-21(36-25)16-8-3-1-4-9-16)24(33)29-15-22(32)35-17-10-5-2-6-11-17/h1,3-4,7-9,12-14,17H,2,5-6,10-11,15H2,(H,29,33)(H2,30,31,34)
InChIKeyYNMLOVZYIZOTSP-UHFFFAOYSA-N
XLogP6.97
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate?
The IUPAC name of cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate (CID 69452843) is cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate.
What is the SMILES notation for cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate?
The canonical SMILES for cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate is O=C(Nc1sc(-c2ccccc2)cc1C(=O)NCC(=O)OC1CCCCC1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate?
The InChIKey is YNMLOVZYIZOTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4S/c27-19-12-7-13-20(28)23(19)30-26(34)31-25-18(14-21(36-25)16-8-3-1-4-9-16)24(33)29-15-22(32)35-17-10-5-2-6-11-17/h1,3-4,7-9,12-14,17H,2,5-6,10-11,15H2,(H,29,33)(H2,30,31,34).
What are the key properties of cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate?
cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate has a molecular weight of 546.48 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carbonyl]amino]acetate is sourced from PubChem (CID 69452843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).