tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate

C30H31F2N5O5S — CID 86290843

IUPACtert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCNC(=O)OC(C)(C)C)sc34)cc2F)c1
InChIInChI=1S/C30H31F2N5O5S/c1-17-6-8-19(31)22(14-17)37-28(39)36-21-9-7-18(15-20(21)32)41-24-10-13-33-23-16-25(43-26(23)24)27(38)34-11-5-12-35-29(40)42-30(2,3)4/h6-10,13-16H,5,11-12H2,1-4H3,(H,34,38)(H,35,40)(H2,36,37,39)
InChIKeyAYYQSTSOQKYLOS-UHFFFAOYSA-N
MW611.67 g/mol
LogP6.96
Rot. Bonds9

About tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate (PubChem CID 86290843) has the molecular formula C30H31F2N5O5S and a molecular weight of 611.67 g/mol. Its IUPAC name is tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate
PubChem CID86290843
Molecular FormulaC30H31F2N5O5S
Molecular Weight611.67 g/mol
Exact Mass611.20
IUPAC Nametert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCNC(=O)OC(C)(C)C)sc34)cc2F)c1
InChIInChI=1S/C30H31F2N5O5S/c1-17-6-8-19(31)22(14-17)37-28(39)36-21-9-7-18(15-20(21)32)41-24-10-13-33-23-16-25(43-26(23)24)27(38)34-11-5-12-35-29(40)42-30(2,3)4/h6-10,13-16H,5,11-12H2,1-4H3,(H,34,38)(H,35,40)(H2,36,37,39)
InChIKeyAYYQSTSOQKYLOS-UHFFFAOYSA-N
XLogP6.96
TPSA130.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 56.96
H-Bond Donors ≤ 54
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 tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate (CID 86290843) is tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)NCCCNC(=O)OC(C)(C)C)sc34)cc2F)c1.
What is the InChIKey of tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate?
The InChIKey is AYYQSTSOQKYLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O5S/c1-17-6-8-19(31)22(14-17)37-28(39)36-21-9-7-18(15-20(21)32)41-24-10-13-33-23-16-25(43-26(23)24)27(38)34-11-5-12-35-29(40)42-30(2,3)4/h6-10,13-16H,5,11-12H2,1-4H3,(H,34,38)(H,35,40)(H2,36,37,39).
What are the key properties of tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate has a molecular weight of 611.67 g/mol, XLogP of 6.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 86290843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).