N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide

C27H22FN5O3S — CID 68698242

IUPACN-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C27H22FN5O3S/c1-2-33-15-21(30-16-33)24-14-20-26(37-24)23(10-11-29-20)36-22-9-8-18(13-19(22)28)31-27(35)32-25(34)12-17-6-4-3-5-7-17/h3-11,13-16H,2,12H2,1H3,(H2,31,32,34,35)
InChIKeyYVGXNTDOUBDHJE-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.00
Rot. Bonds7

About N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide

N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide (PubChem CID 68698242) has the molecular formula C27H22FN5O3S and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide
PubChem CID68698242
Molecular FormulaC27H22FN5O3S
Molecular Weight515.57 g/mol
Exact Mass515.14
IUPAC NameN-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C27H22FN5O3S/c1-2-33-15-21(30-16-33)24-14-20-26(37-24)23(10-11-29-20)36-22-9-8-18(13-19(22)28)31-27(35)32-25(34)12-17-6-4-3-5-7-17/h3-11,13-16H,2,12H2,1H3,(H2,31,32,34,35)
InChIKeyYVGXNTDOUBDHJE-UHFFFAOYSA-N
XLogP6.00
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide?
The IUPAC name of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide (CID 68698242) is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide is CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccccc5)cc4F)c3s2)c1.
What is the InChIKey of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide?
The InChIKey is YVGXNTDOUBDHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3S/c1-2-33-15-21(30-16-33)24-14-20-26(37-24)23(10-11-29-20)36-22-9-8-18(13-19(22)28)31-27(35)32-25(34)12-17-6-4-3-5-7-17/h3-11,13-16H,2,12H2,1H3,(H2,31,32,34,35).
What are the key properties of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide?
N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide has a molecular weight of 515.57 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamoyl]-2-phenylacetamide is sourced from PubChem (CID 68698242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).