methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate

C30H29F2N5O7S — CID 86290704

IUPACmethyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1)CC(=O)OC
InChIInChI=1S/C30H29F2N5O7S/c1-17-4-6-19(31)22(12-17)36-30(41)35-21-7-5-18(13-20(21)32)44-24-8-9-33-23-14-25(45-28(23)24)29(40)34-10-11-37(15-26(38)42-2)16-27(39)43-3/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,34,40)(H2,35,36,41)
InChIKeyOYGVKPPKBAPROS-UHFFFAOYSA-N
MW641.65 g/mol
LogP4.70
Rot. Bonds12

About methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 86290704) has the molecular formula C30H29F2N5O7S and a molecular weight of 641.65 g/mol. Its IUPAC name is methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID86290704
Molecular FormulaC30H29F2N5O7S
Molecular Weight641.65 g/mol
Exact Mass641.18
IUPAC Namemethyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1)CC(=O)OC
InChIInChI=1S/C30H29F2N5O7S/c1-17-4-6-19(31)22(12-17)36-30(41)35-21-7-5-18(13-20(21)32)44-24-8-9-33-23-14-25(45-28(23)24)29(40)34-10-11-37(15-26(38)42-2)16-27(39)43-3/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,34,40)(H2,35,36,41)
InChIKeyOYGVKPPKBAPROS-UHFFFAOYSA-N
XLogP4.70
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.65
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 86290704) is methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CCNC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1)CC(=O)OC.
What is the InChIKey of methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is OYGVKPPKBAPROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O7S/c1-17-4-6-19(31)22(12-17)36-30(41)35-21-7-5-18(13-20(21)32)44-24-8-9-33-23-14-25(45-28(23)24)29(40)34-10-11-37(15-26(38)42-2)16-27(39)43-3/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,34,40)(H2,35,36,41).
What are the key properties of methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 641.65 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 86290704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).