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

C28H30FN5O3S — CID 86290277

IUPACN-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C28H30FN5O3S/c1-4-34(5-2)15-14-31-27(35)25-17-23-26(38-25)24(12-13-30-23)37-20-9-7-19(8-10-20)32-28(36)33-22-16-18(3)6-11-21(22)29/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,31,35)(H2,32,33,36)
InChIKeyYCZNRSBAKIVMMQ-UHFFFAOYSA-N
MW535.65 g/mol
LogP6.25
Rot. Bonds10

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

N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290277) has the molecular formula C28H30FN5O3S and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290277
Molecular FormulaC28H30FN5O3S
Molecular Weight535.65 g/mol
Exact Mass535.21
IUPAC NameN-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C28H30FN5O3S/c1-4-34(5-2)15-14-31-27(35)25-17-23-26(38-25)24(12-13-30-23)37-20-9-7-19(8-10-20)32-28(36)33-22-16-18(3)6-11-21(22)29/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,31,35)(H2,32,33,36)
InChIKeyYCZNRSBAKIVMMQ-UHFFFAOYSA-N
XLogP6.25
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (CID 86290277) is N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is CCN(CC)CCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is YCZNRSBAKIVMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3S/c1-4-34(5-2)15-14-31-27(35)25-17-23-26(38-25)24(12-13-30-23)37-20-9-7-19(8-10-20)32-28(36)33-22-16-18(3)6-11-21(22)29/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,31,35)(H2,32,33,36).
What are the key properties of N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).