7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide

C30H33FN6O3S — CID 86290275

IUPAC7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCN(C)CC5)sc34)cc2)c1
InChIInChI=1S/C30H33FN6O3S/c1-20-4-9-23(31)24(18-20)35-30(39)34-21-5-7-22(8-6-21)40-26-10-12-32-25-19-27(41-28(25)26)29(38)33-11-3-13-37-16-14-36(2)15-17-37/h4-10,12,18-19H,3,11,13-17H2,1-2H3,(H,33,38)(H2,34,35,39)
InChIKeyQCARBCGPQHFPOS-UHFFFAOYSA-N
MW576.70 g/mol
LogP5.55
Rot. Bonds9

About 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide

7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 86290275) has the molecular formula C30H33FN6O3S and a molecular weight of 576.70 g/mol. Its IUPAC name is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID86290275
Molecular FormulaC30H33FN6O3S
Molecular Weight576.70 g/mol
Exact Mass576.23
IUPAC Name7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCN(C)CC5)sc34)cc2)c1
InChIInChI=1S/C30H33FN6O3S/c1-20-4-9-23(31)24(18-20)35-30(39)34-21-5-7-22(8-6-21)40-26-10-12-32-25-19-27(41-28(25)26)29(38)33-11-3-13-37-16-14-36(2)15-17-37/h4-10,12,18-19H,3,11,13-17H2,1-2H3,(H,33,38)(H2,34,35,39)
InChIKeyQCARBCGPQHFPOS-UHFFFAOYSA-N
XLogP5.55
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide (CID 86290275) is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCN5CCN(C)CC5)sc34)cc2)c1.
What is the InChIKey of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is QCARBCGPQHFPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3S/c1-20-4-9-23(31)24(18-20)35-30(39)34-21-5-7-22(8-6-21)40-26-10-12-32-25-19-27(41-28(25)26)29(38)33-11-3-13-37-16-14-36(2)15-17-37/h4-10,12,18-19H,3,11,13-17H2,1-2H3,(H,33,38)(H2,34,35,39).
What are the key properties of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide?
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 86290275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).