(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one

C30H28FN3O2S — CID 160771847

IUPAC(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one
SMILESCc1cc(-c2ccc(C(=O)N3CC[C@H](F)C3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12
InChIInChI=1S/C30H28FN3O2S/c1-19-14-23(21-4-6-22(7-5-21)30(36)34-13-12-25(31)18-34)15-24-16-27(37-29(19)24)10-9-26(35)8-2-20-3-11-28(32)33-17-20/h2-8,11,14-17,25H,9-10,12-13,18H2,1H3,(H2,32,33)/b8-2+/t25-/m0/s1
InChIKeyJWEXFFUFMLCSBI-SFOUQWOSSA-N
MW513.64 g/mol
LogP6.25
Rot. Bonds7

About (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one

(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one (PubChem CID 160771847) has the molecular formula C30H28FN3O2S and a molecular weight of 513.64 g/mol. Its IUPAC name is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one
PubChem CID160771847
Molecular FormulaC30H28FN3O2S
Molecular Weight513.64 g/mol
Exact Mass513.19
IUPAC Name(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one
SMILESCc1cc(-c2ccc(C(=O)N3CC[C@H](F)C3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12
InChIInChI=1S/C30H28FN3O2S/c1-19-14-23(21-4-6-22(7-5-21)30(36)34-13-12-25(31)18-34)15-24-16-27(37-29(19)24)10-9-26(35)8-2-20-3-11-28(32)33-17-20/h2-8,11,14-17,25H,9-10,12-13,18H2,1H3,(H2,32,33)/b8-2+/t25-/m0/s1
InChIKeyJWEXFFUFMLCSBI-SFOUQWOSSA-N
XLogP6.25
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one?
The IUPAC name of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one (CID 160771847) is (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one?
The canonical SMILES for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one is Cc1cc(-c2ccc(C(=O)N3CC[C@H](F)C3)cc2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)sc12.
What is the InChIKey of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one?
The InChIKey is JWEXFFUFMLCSBI-SFOUQWOSSA-N. The full InChI is InChI=1S/C30H28FN3O2S/c1-19-14-23(21-4-6-22(7-5-21)30(36)34-13-12-25(31)18-34)15-24-16-27(37-29(19)24)10-9-26(35)8-2-20-3-11-28(32)33-17-20/h2-8,11,14-17,25H,9-10,12-13,18H2,1H3,(H2,32,33)/b8-2+/t25-/m0/s1.
What are the key properties of (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one?
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one has a molecular weight of 513.64 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-amino-3-pyridinyl)-5-[5-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one is sourced from PubChem (CID 160771847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).