6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride

C27H24ClFN2O4S — CID 143009861

IUPAC6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride
SMILESCCCCO[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)Cl)cccc5c4F)c3s2)C1
InChIInChI=1S/C27H24ClFN2O4S/c1-2-3-13-34-16-10-12-31(15-16)27(33)23-14-20-25(36-23)22(9-11-30-20)35-21-8-7-17-18(24(21)29)5-4-6-19(17)26(28)32/h4-9,11,14,16H,2-3,10,12-13,15H2,1H3/t16-/m0/s1
InChIKeyGJTRPDJPIRMNRA-INIZCTEOSA-N
MW527.02 g/mol
LogP6.79
Rot. Bonds8

About 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride

6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride (PubChem CID 143009861) has the molecular formula C27H24ClFN2O4S and a molecular weight of 527.02 g/mol. Its IUPAC name is 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride.

Molecular Properties

Compound Name6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride
PubChem CID143009861
Molecular FormulaC27H24ClFN2O4S
Molecular Weight527.02 g/mol
Exact Mass526.11
IUPAC Name6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride
SMILESCCCCO[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)Cl)cccc5c4F)c3s2)C1
InChIInChI=1S/C27H24ClFN2O4S/c1-2-3-13-34-16-10-12-31(15-16)27(33)23-14-20-25(36-23)22(9-11-30-20)35-21-8-7-17-18(24(21)29)5-4-6-19(17)26(28)32/h4-9,11,14,16H,2-3,10,12-13,15H2,1H3/t16-/m0/s1
InChIKeyGJTRPDJPIRMNRA-INIZCTEOSA-N
XLogP6.79
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride?
The IUPAC name of 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride (CID 143009861) is 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride.
What is the SMILES notation for 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride?
The canonical SMILES for 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride is CCCCO[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc5c(C(=O)Cl)cccc5c4F)c3s2)C1.
What is the InChIKey of 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride?
The InChIKey is GJTRPDJPIRMNRA-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24ClFN2O4S/c1-2-3-13-34-16-10-12-31(15-16)27(33)23-14-20-25(36-23)22(9-11-30-20)35-21-8-7-17-18(24(21)29)5-4-6-19(17)26(28)32/h4-9,11,14,16H,2-3,10,12-13,15H2,1H3/t16-/m0/s1.
What are the key properties of 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride?
6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride has a molecular weight of 527.02 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S)-3-butoxypyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-5-fluoronaphthalene-1-carbonyl chloride is sourced from PubChem (CID 143009861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).