[2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate

C24H20Cl2N2O5S — CID 145365495

IUPAC[2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate
SMILESCC(=O)Oc1c(Cl)cc2c(C=O)c(NC(=O)c3ccc(CN(C(C)=O)C4CC4)cc3)sc2c1Cl
InChIInChI=1S/C24H20Cl2N2O5S/c1-12(30)28(16-7-8-16)10-14-3-5-15(6-4-14)23(32)27-24-18(11-29)17-9-19(25)21(33-13(2)31)20(26)22(17)34-24/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,27,32)
InChIKeyMXBLGZIIXSVYBO-UHFFFAOYSA-N
MW519.41 g/mol
LogP5.71
Rot. Bonds7

About [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate

[2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate (PubChem CID 145365495) has the molecular formula C24H20Cl2N2O5S and a molecular weight of 519.41 g/mol. Its IUPAC name is [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate.

Molecular Properties

Compound Name[2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate
PubChem CID145365495
Molecular FormulaC24H20Cl2N2O5S
Molecular Weight519.41 g/mol
Exact Mass518.05
IUPAC Name[2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate
SMILESCC(=O)Oc1c(Cl)cc2c(C=O)c(NC(=O)c3ccc(CN(C(C)=O)C4CC4)cc3)sc2c1Cl
InChIInChI=1S/C24H20Cl2N2O5S/c1-12(30)28(16-7-8-16)10-14-3-5-15(6-4-14)23(32)27-24-18(11-29)17-9-19(25)21(33-13(2)31)20(26)22(17)34-24/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,27,32)
InChIKeyMXBLGZIIXSVYBO-UHFFFAOYSA-N
XLogP5.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate?
The IUPAC name of [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate (CID 145365495) is [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate.
What is the SMILES notation for [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate?
The canonical SMILES for [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate is CC(=O)Oc1c(Cl)cc2c(C=O)c(NC(=O)c3ccc(CN(C(C)=O)C4CC4)cc3)sc2c1Cl.
What is the InChIKey of [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate?
The InChIKey is MXBLGZIIXSVYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5S/c1-12(30)28(16-7-8-16)10-14-3-5-15(6-4-14)23(32)27-24-18(11-29)17-9-19(25)21(33-13(2)31)20(26)22(17)34-24/h3-6,9,11,16H,7-8,10H2,1-2H3,(H,27,32).
What are the key properties of [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate?
[2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate has a molecular weight of 519.41 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[acetyl(cyclopropyl)amino]methyl]benzoyl]amino]-5,7-dichloro-3-formyl-1-benzothiophen-6-yl] acetate is sourced from PubChem (CID 145365495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).