(1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride

C20H22ClNOS2 — CID 3039549

IUPAC(1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESC[C@H](NCC=C(c1ccsc1)c1ccsc1)[C@H](O)c1ccccc1.Cl
InChIInChI=1S/C20H21NOS2.ClH/c1-15(20(22)16-5-3-2-4-6-16)21-10-7-19(17-8-11-23-13-17)18-9-12-24-14-18;/h2-9,11-15,20-22H,10H2,1H3;1H/t15-,20-;/m0./s1
InChIKeyBRPBPTNOXZNOML-QNNMEKCMSA-N
MW391.99 g/mol
LogP5.37
Rot. Bonds7

About (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride

(1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride (PubChem CID 3039549) has the molecular formula C20H22ClNOS2 and a molecular weight of 391.99 g/mol. Its IUPAC name is (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride
PubChem CID3039549
Molecular FormulaC20H22ClNOS2
Molecular Weight391.99 g/mol
Exact Mass391.08
IUPAC Name(1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride
SMILESC[C@H](NCC=C(c1ccsc1)c1ccsc1)[C@H](O)c1ccccc1.Cl
InChIInChI=1S/C20H21NOS2.ClH/c1-15(20(22)16-5-3-2-4-6-16)21-10-7-19(17-8-11-23-13-17)18-9-12-24-14-18;/h2-9,11-15,20-22H,10H2,1H3;1H/t15-,20-;/m0./s1
InChIKeyBRPBPTNOXZNOML-QNNMEKCMSA-N
XLogP5.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.99
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride?
The IUPAC name of (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride (CID 3039549) is (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride?
The canonical SMILES for (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride is C[C@H](NCC=C(c1ccsc1)c1ccsc1)[C@H](O)c1ccccc1.Cl.
What is the InChIKey of (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride?
The InChIKey is BRPBPTNOXZNOML-QNNMEKCMSA-N. The full InChI is InChI=1S/C20H21NOS2.ClH/c1-15(20(22)16-5-3-2-4-6-16)21-10-7-19(17-8-11-23-13-17)18-9-12-24-14-18;/h2-9,11-15,20-22H,10H2,1H3;1H/t15-,20-;/m0./s1.
What are the key properties of (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride?
(1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride has a molecular weight of 391.99 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[3,3-di(thiophen-3-yl)prop-2-enylamino]-1-phenylpropan-1-ol;hydrochloride is sourced from PubChem (CID 3039549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).