benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate

C30H24FN3O3S — CID 138858420

IUPACbenzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1ccccc1NC(=O)c1c(C)nc2sc(C(=O)OCc3ccccc3)c(N)c2c1-c1ccc(F)cc1
InChIInChI=1S/C30H24FN3O3S/c1-17-8-6-7-11-22(17)34-28(35)23-18(2)33-29-25(24(23)20-12-14-21(31)15-13-20)26(32)27(38-29)30(36)37-16-19-9-4-3-5-10-19/h3-15H,16,32H2,1-2H3,(H,34,35)
InChIKeyZGAVMBLRXRZHOG-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.91
Rot. Bonds6

About benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate

benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 138858420) has the molecular formula C30H24FN3O3S and a molecular weight of 525.61 g/mol. Its IUPAC name is benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID138858420
Molecular FormulaC30H24FN3O3S
Molecular Weight525.61 g/mol
Exact Mass525.15
IUPAC Namebenzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1ccccc1NC(=O)c1c(C)nc2sc(C(=O)OCc3ccccc3)c(N)c2c1-c1ccc(F)cc1
InChIInChI=1S/C30H24FN3O3S/c1-17-8-6-7-11-22(17)34-28(35)23-18(2)33-29-25(24(23)20-12-14-21(31)15-13-20)26(32)27(38-29)30(36)37-16-19-9-4-3-5-10-19/h3-15H,16,32H2,1-2H3,(H,34,35)
InChIKeyZGAVMBLRXRZHOG-UHFFFAOYSA-N
XLogP6.91
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate (CID 138858420) is benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate is Cc1ccccc1NC(=O)c1c(C)nc2sc(C(=O)OCc3ccccc3)c(N)c2c1-c1ccc(F)cc1.
What is the InChIKey of benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZGAVMBLRXRZHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN3O3S/c1-17-8-6-7-11-22(17)34-28(35)23-18(2)33-29-25(24(23)20-12-14-21(31)15-13-20)26(32)27(38-29)30(36)37-16-19-9-4-3-5-10-19/h3-15H,16,32H2,1-2H3,(H,34,35).
What are the key properties of benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate?
benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-(4-fluorophenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 138858420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).