methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate

C22H19ClFNO3S — CID 69165697

IUPACmethyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)c1ccc(Cl)cc1F)C(C)C
InChIInChI=1S/C22H19ClFNO3S/c1-13(2)25(21(26)16-10-9-15(23)11-17(16)24)18-12-19(14-7-5-4-6-8-14)29-20(18)22(27)28-3/h4-13H,1-3H3
InChIKeySFONXBCQBGCGHO-UHFFFAOYSA-N
MW431.92 g/mol
LogP6.05
Rot. Bonds5

About methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate

methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate (PubChem CID 69165697) has the molecular formula C22H19ClFNO3S and a molecular weight of 431.92 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
PubChem CID69165697
Molecular FormulaC22H19ClFNO3S
Molecular Weight431.92 g/mol
Exact Mass431.08
IUPAC Namemethyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(C(=O)c1ccc(Cl)cc1F)C(C)C
InChIInChI=1S/C22H19ClFNO3S/c1-13(2)25(21(26)16-10-9-15(23)11-17(16)24)18-12-19(14-7-5-4-6-8-14)29-20(18)22(27)28-3/h4-13H,1-3H3
InChIKeySFONXBCQBGCGHO-UHFFFAOYSA-N
XLogP6.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate (CID 69165697) is methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)c1ccc(Cl)cc1F)C(C)C.
What is the InChIKey of methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate?
The InChIKey is SFONXBCQBGCGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO3S/c1-13(2)25(21(26)16-10-9-15(23)11-17(16)24)18-12-19(14-7-5-4-6-8-14)29-20(18)22(27)28-3/h4-13H,1-3H3.
What are the key properties of methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate?
methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 69165697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).