methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate

C25H20Cl2N2O3S2 — CID 71055178

IUPACmethyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cscn3)cc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C(C)C
InChIInChI=1S/C25H20Cl2N2O3S2/c1-14(2)29(24(30)18-9-8-17(26)10-19(18)27)21-11-22(34-23(21)25(31)32-3)16-6-4-15(5-7-16)20-12-33-13-28-20/h4-14H,1-3H3
InChIKeyXTBIHUJNZGHAJX-UHFFFAOYSA-N
MW531.49 g/mol
LogP7.69
Rot. Bonds6

About methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate

methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate (PubChem CID 71055178) has the molecular formula C25H20Cl2N2O3S2 and a molecular weight of 531.49 g/mol. Its IUPAC name is methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate
PubChem CID71055178
Molecular FormulaC25H20Cl2N2O3S2
Molecular Weight531.49 g/mol
Exact Mass530.03
IUPAC Namemethyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(-c3cscn3)cc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C(C)C
InChIInChI=1S/C25H20Cl2N2O3S2/c1-14(2)29(24(30)18-9-8-17(26)10-19(18)27)21-11-22(34-23(21)25(31)32-3)16-6-4-15(5-7-16)20-12-33-13-28-20/h4-14H,1-3H3
InChIKeyXTBIHUJNZGHAJX-UHFFFAOYSA-N
XLogP7.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate (CID 71055178) is methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(-c3cscn3)cc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C(C)C.
What is the InChIKey of methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate?
The InChIKey is XTBIHUJNZGHAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3S2/c1-14(2)29(24(30)18-9-8-17(26)10-19(18)27)21-11-22(34-23(21)25(31)32-3)16-6-4-15(5-7-16)20-12-33-13-28-20/h4-14H,1-3H3.
What are the key properties of methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate?
methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-[4-(1,3-thiazol-4-yl)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 71055178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).