(3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride

C27H30ClNO2S — CID 11754360

IUPAC(3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride
SMILESCl.Oc1ccc2c(c1)OC[C@H](c1ccccc1)[C@@H]2c1ccc(SCCN2CCCC2)cc1
InChIInChI=1S/C27H29NO2S.ClH/c29-22-10-13-24-26(18-22)30-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)31-17-16-28-14-4-5-15-28;/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2;1H/t25-,27-;/m1./s1
InChIKeyUGVFICAXGMBKCH-MKOQQXGASA-N
MW468.06 g/mol
LogP6.31
Rot. Bonds6

About (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride

(3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride (PubChem CID 11754360) has the molecular formula C27H30ClNO2S and a molecular weight of 468.06 g/mol. Its IUPAC name is (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride
PubChem CID11754360
Molecular FormulaC27H30ClNO2S
Molecular Weight468.06 g/mol
Exact Mass467.17
IUPAC Name(3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride
SMILESCl.Oc1ccc2c(c1)OC[C@H](c1ccccc1)[C@@H]2c1ccc(SCCN2CCCC2)cc1
InChIInChI=1S/C27H29NO2S.ClH/c29-22-10-13-24-26(18-22)30-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)31-17-16-28-14-4-5-15-28;/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2;1H/t25-,27-;/m1./s1
InChIKeyUGVFICAXGMBKCH-MKOQQXGASA-N
XLogP6.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.06
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride?
The IUPAC name of (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride (CID 11754360) is (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride.
What is the SMILES notation for (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride?
The canonical SMILES for (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride is Cl.Oc1ccc2c(c1)OC[C@H](c1ccccc1)[C@@H]2c1ccc(SCCN2CCCC2)cc1.
What is the InChIKey of (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride?
The InChIKey is UGVFICAXGMBKCH-MKOQQXGASA-N. The full InChI is InChI=1S/C27H29NO2S.ClH/c29-22-10-13-24-26(18-22)30-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)31-17-16-28-14-4-5-15-28;/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2;1H/t25-,27-;/m1./s1.
What are the key properties of (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride?
(3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride has a molecular weight of 468.06 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-phenyl-4-[4-(2-pyrrolidin-1-ylethylsulfanyl)phenyl]-3,4-dihydro-2H-chromen-7-ol;hydrochloride is sourced from PubChem (CID 11754360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).