1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one

C32H30FN3O4S2 — CID 58207641

IUPAC1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(S(C)(=O)=O)c5)cc4F)c3s2)nc1
InChIInChI=1S/C32H30FN3O4S2/c1-3-12-34-19-23-7-9-27(36-20-23)31-18-28-32(41-31)30(11-13-35-28)40-29-10-8-22(17-26(29)33)15-24(37)14-21-5-4-6-25(16-21)42(2,38)39/h4-11,13,16-18,20,34H,3,12,14-15,19H2,1-2H3
InChIKeyRNUPLENLDYPBGP-UHFFFAOYSA-N
MW603.74 g/mol
LogP6.55
Rot. Bonds12

About 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one

1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one (PubChem CID 58207641) has the molecular formula C32H30FN3O4S2 and a molecular weight of 603.74 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one
PubChem CID58207641
Molecular FormulaC32H30FN3O4S2
Molecular Weight603.74 g/mol
Exact Mass603.17
IUPAC Name1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one
SMILESCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(S(C)(=O)=O)c5)cc4F)c3s2)nc1
InChIInChI=1S/C32H30FN3O4S2/c1-3-12-34-19-23-7-9-27(36-20-23)31-18-28-32(41-31)30(11-13-35-28)40-29-10-8-22(17-26(29)33)15-24(37)14-21-5-4-6-25(16-21)42(2,38)39/h4-11,13,16-18,20,34H,3,12,14-15,19H2,1-2H3
InChIKeyRNUPLENLDYPBGP-UHFFFAOYSA-N
XLogP6.55
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one (CID 58207641) is 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one is CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(S(C)(=O)=O)c5)cc4F)c3s2)nc1.
What is the InChIKey of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one?
The InChIKey is RNUPLENLDYPBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4S2/c1-3-12-34-19-23-7-9-27(36-20-23)31-18-28-32(41-31)30(11-13-35-28)40-29-10-8-22(17-26(29)33)15-24(37)14-21-5-4-6-25(16-21)42(2,38)39/h4-11,13,16-18,20,34H,3,12,14-15,19H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one?
1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one has a molecular weight of 603.74 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(3-methylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 58207641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).