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

C29H32FN5O3S — CID 86290321

IUPACN-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C29H32FN5O3S/c1-4-35(5-2)16-6-14-32-28(36)26-18-24-27(39-26)25(13-15-31-24)38-21-10-8-20(9-11-21)33-29(37)34-23-17-19(3)7-12-22(23)30/h7-13,15,17-18H,4-6,14,16H2,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeyTYSQFVMRVYDAEQ-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.64
Rot. Bonds11

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

N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290321) has the molecular formula C29H32FN5O3S and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290321
Molecular FormulaC29H32FN5O3S
Molecular Weight549.67 g/mol
Exact Mass549.22
IUPAC NameN-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1
InChIInChI=1S/C29H32FN5O3S/c1-4-35(5-2)16-6-14-32-28(36)26-18-24-27(39-26)25(13-15-31-24)38-21-10-8-20(9-11-21)33-29(37)34-23-17-19(3)7-12-22(23)30/h7-13,15,17-18H,4-6,14,16H2,1-3H3,(H,32,36)(H2,33,34,37)
InChIKeyTYSQFVMRVYDAEQ-UHFFFAOYSA-N
XLogP6.64
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (CID 86290321) is N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is CCN(CC)CCCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)c2s1.
What is the InChIKey of N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is TYSQFVMRVYDAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3S/c1-4-35(5-2)16-6-14-32-28(36)26-18-24-27(39-26)25(13-15-31-24)38-21-10-8-20(9-11-21)33-29(37)34-23-17-19(3)7-12-22(23)30/h7-13,15,17-18H,4-6,14,16H2,1-3H3,(H,32,36)(H2,33,34,37).
What are the key properties of N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 549.67 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).