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

C22H18N4O3S — CID 121267861

IUPACmethyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccccc4)ccc3s2)c1
InChIInChI=1S/C22H18N4O3S/c1-29-21(27)14-10-17(20(23)24-12-14)19-11-13-9-16(7-8-18(13)30-19)26-22(28)25-15-5-3-2-4-6-15/h2-12H,1H3,(H2,23,24)(H2,25,26,28)
InChIKeyJLHXQKPMWFALIC-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.98
Rot. Bonds4

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

methyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate (PubChem CID 121267861) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate
PubChem CID121267861
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Namemethyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccccc4)ccc3s2)c1
InChIInChI=1S/C22H18N4O3S/c1-29-21(27)14-10-17(20(23)24-12-14)19-11-13-9-16(7-8-18(13)30-19)26-22(28)25-15-5-3-2-4-6-15/h2-12H,1H3,(H2,23,24)(H2,25,26,28)
InChIKeyJLHXQKPMWFALIC-UHFFFAOYSA-N
XLogP4.98
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.98
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-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate (CID 121267861) is methyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccccc4)ccc3s2)c1.
What is the InChIKey of methyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The InChIKey is JLHXQKPMWFALIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-29-21(27)14-10-17(20(23)24-12-14)19-11-13-9-16(7-8-18(13)30-19)26-22(28)25-15-5-3-2-4-6-15/h2-12H,1H3,(H2,23,24)(H2,25,26,28).
What are the key properties of methyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate?
methyl 6-amino-5-[5-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 4.98, 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-(phenylcarbamoylamino)-1-benzothiophen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121267861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).