(2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine

C27H24N4S — CID 69141403

IUPAC(2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine
SMILESN[C@H](CNc1ccc(-c2scc3ccccc23)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C27H24N4S/c28-22(16-19-6-2-1-3-7-19)17-30-25-11-10-24(26(31-25)20-12-14-29-15-13-20)27-23-9-5-4-8-21(23)18-32-27/h1-15,18,22H,16-17,28H2,(H,30,31)/t22-/m0/s1
InChIKeyAUEPGAXNQBYCAO-QFIPXVFZSA-N
MW436.58 g/mol
LogP6.01
Rot. Bonds7

About (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine

(2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine (PubChem CID 69141403) has the molecular formula C27H24N4S and a molecular weight of 436.58 g/mol. Its IUPAC name is (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine
PubChem CID69141403
Molecular FormulaC27H24N4S
Molecular Weight436.58 g/mol
Exact Mass436.17
IUPAC Name(2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine
SMILESN[C@H](CNc1ccc(-c2scc3ccccc23)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C27H24N4S/c28-22(16-19-6-2-1-3-7-19)17-30-25-11-10-24(26(31-25)20-12-14-29-15-13-20)27-23-9-5-4-8-21(23)18-32-27/h1-15,18,22H,16-17,28H2,(H,30,31)/t22-/m0/s1
InChIKeyAUEPGAXNQBYCAO-QFIPXVFZSA-N
XLogP6.01
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine (CID 69141403) is (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine is N[C@H](CNc1ccc(-c2scc3ccccc23)c(-c2ccncc2)n1)Cc1ccccc1.
What is the InChIKey of (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine?
The InChIKey is AUEPGAXNQBYCAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24N4S/c28-22(16-19-6-2-1-3-7-19)17-30-25-11-10-24(26(31-25)20-12-14-29-15-13-20)27-23-9-5-4-8-21(23)18-32-27/h1-15,18,22H,16-17,28H2,(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine?
(2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine has a molecular weight of 436.58 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(2-benzothiophen-1-yl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 69141403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).