N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide

C24H21F2N5O3S — CID 86290749

IUPACN-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCN)sc34)cc2F)c1
InChIInChI=1S/C24H21F2N5O3S/c1-13-2-4-15(25)18(10-13)31-24(33)30-17-5-3-14(11-16(17)26)34-20-6-8-28-19-12-21(35-22(19)20)23(32)29-9-7-27/h2-6,8,10-12H,7,9,27H2,1H3,(H,29,32)(H2,30,31,33)
InChIKeySJAAIJHENJPXTP-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.01
Rot. Bonds7

About N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide

N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290749) has the molecular formula C24H21F2N5O3S and a molecular weight of 497.53 g/mol. Its IUPAC name is N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290749
Molecular FormulaC24H21F2N5O3S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC NameN-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCN)sc34)cc2F)c1
InChIInChI=1S/C24H21F2N5O3S/c1-13-2-4-15(25)18(10-13)31-24(33)30-17-5-3-14(11-16(17)26)34-20-6-8-28-19-12-21(35-22(19)20)23(32)29-9-7-27/h2-6,8,10-12H,7,9,27H2,1H3,(H,29,32)(H2,30,31,33)
InChIKeySJAAIJHENJPXTP-UHFFFAOYSA-N
XLogP5.01
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (CID 86290749) is N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCN)sc34)cc2F)c1.
What is the InChIKey of N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is SJAAIJHENJPXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3S/c1-13-2-4-15(25)18(10-13)31-24(33)30-17-5-3-14(11-16(17)26)34-20-6-8-28-19-12-21(35-22(19)20)23(32)29-9-7-27/h2-6,8,10-12H,7,9,27H2,1H3,(H,29,32)(H2,30,31,33).
What are the key properties of N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).