(2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol

C23H18ClF3N2OS — CID 70818843

IUPAC(2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccnc(-c2cccc3cc([C@H](N)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIInChI=1S/C23H18ClF3N2OS/c1-22(30,23(25,26)27)14-9-10-29-18(12-14)16-7-4-5-13-11-19(31-21(13)16)20(28)15-6-2-3-8-17(15)24/h2-12,20,30H,28H2,1H3/t20-,22+/m1/s1
InChIKeySZGGEVSRMZKIPF-IRLDBZIGSA-N
MW462.92 g/mol
LogP6.43
Rot. Bonds4

About (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 70818843) has the molecular formula C23H18ClF3N2OS and a molecular weight of 462.92 g/mol. Its IUPAC name is (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol
PubChem CID70818843
Molecular FormulaC23H18ClF3N2OS
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name(2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccnc(-c2cccc3cc([C@H](N)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIInChI=1S/C23H18ClF3N2OS/c1-22(30,23(25,26)27)14-9-10-29-18(12-14)16-7-4-5-13-11-19(31-21(13)16)20(28)15-6-2-3-8-17(15)24/h2-12,20,30H,28H2,1H3/t20-,22+/m1/s1
InChIKeySZGGEVSRMZKIPF-IRLDBZIGSA-N
XLogP6.43
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.92
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol (CID 70818843) is (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol is C[C@](O)(c1ccnc(-c2cccc3cc([C@H](N)c4ccccc4Cl)sc23)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is SZGGEVSRMZKIPF-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H18ClF3N2OS/c1-22(30,23(25,26)27)14-9-10-29-18(12-14)16-7-4-5-13-11-19(31-21(13)16)20(28)15-6-2-3-8-17(15)24/h2-12,20,30H,28H2,1H3/t20-,22+/m1/s1.
What are the key properties of (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 462.92 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-[(R)-amino-(2-chlorophenyl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 70818843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).