ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate

C30H29F2N5O5S — CID 86290707

IUPACethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)CC1
InChIInChI=1S/C30H29F2N5O5S/c1-3-41-27(38)17-36-10-12-37(13-11-36)29(39)26-16-24-28(43-26)25(8-9-33-24)42-19-5-7-22(21(32)15-19)34-30(40)35-23-14-18(2)4-6-20(23)31/h4-9,14-16H,3,10-13,17H2,1-2H3,(H2,34,35,40)
InChIKeyHOZCIXWJOIJVFG-UHFFFAOYSA-N
MW609.66 g/mol
LogP5.64
Rot. Bonds8

About ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate

ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate (PubChem CID 86290707) has the molecular formula C30H29F2N5O5S and a molecular weight of 609.66 g/mol. Its IUPAC name is ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate
PubChem CID86290707
Molecular FormulaC30H29F2N5O5S
Molecular Weight609.66 g/mol
Exact Mass609.19
IUPAC Nameethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)CC1
InChIInChI=1S/C30H29F2N5O5S/c1-3-41-27(38)17-36-10-12-37(13-11-36)29(39)26-16-24-28(43-26)25(8-9-33-24)42-19-5-7-22(21(32)15-19)34-30(40)35-23-14-18(2)4-6-20(23)31/h4-9,14-16H,3,10-13,17H2,1-2H3,(H2,34,35,40)
InChIKeyHOZCIXWJOIJVFG-UHFFFAOYSA-N
XLogP5.64
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate (CID 86290707) is ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)CC1.
What is the InChIKey of ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate?
The InChIKey is HOZCIXWJOIJVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O5S/c1-3-41-27(38)17-36-10-12-37(13-11-36)29(39)26-16-24-28(43-26)25(8-9-33-24)42-19-5-7-22(21(32)15-19)34-30(40)35-23-14-18(2)4-6-20(23)31/h4-9,14-16H,3,10-13,17H2,1-2H3,(H2,34,35,40).
What are the key properties of ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate?
ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate has a molecular weight of 609.66 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 86290707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).