methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

C23H20N4O3S — CID 121267854

IUPACmethyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cccc(C)c4)ccc3s2)c1
InChIInChI=1S/C23H20N4O3S/c1-13-4-3-5-16(8-13)26-23(29)27-17-6-7-19-14(9-17)11-20(31-19)18-10-15(22(28)30-2)12-25-21(18)24/h3-12H,1-2H3,(H2,24,25)(H2,26,27,29)
InChIKeyDJVHUWZWLVBEJY-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.28
Rot. Bonds4

About methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (PubChem CID 121267854) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
PubChem CID121267854
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Namemethyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cccc(C)c4)ccc3s2)c1
InChIInChI=1S/C23H20N4O3S/c1-13-4-3-5-16(8-13)26-23(29)27-17-6-7-19-14(9-17)11-20(31-19)18-10-15(22(28)30-2)12-25-21(18)24/h3-12H,1-2H3,(H2,24,25)(H2,26,27,29)
InChIKeyDJVHUWZWLVBEJY-UHFFFAOYSA-N
XLogP5.28
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (CID 121267854) is methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cccc(C)c4)ccc3s2)c1.
What is the InChIKey of methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The InChIKey is DJVHUWZWLVBEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-13-4-3-5-16(8-13)26-23(29)27-17-6-7-19-14(9-17)11-20(31-19)18-10-15(22(28)30-2)12-25-21(18)24/h3-12H,1-2H3,(H2,24,25)(H2,26,27,29).
What are the key properties of methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate has a molecular weight of 432.51 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121267854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).