[(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

C19H25ClN2O2S — CID 133124802

IUPAC[(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2sc3ccccc3c2Cl)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C19H25ClN2O2S/c20-19-16-3-1-2-4-17(16)25-18(19)12-22-10-14(15(11-22)13-23)9-21-5-7-24-8-6-21/h1-4,14-15,23H,5-13H2/t14-,15-/m0/s1
InChIKeyQSHGBZRSSOMLLO-GJZGRUSLSA-N
MW380.94 g/mol
LogP2.93
Rot. Bonds5

About [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

[(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 133124802) has the molecular formula C19H25ClN2O2S and a molecular weight of 380.94 g/mol. Its IUPAC name is [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID133124802
Molecular FormulaC19H25ClN2O2S
Molecular Weight380.94 g/mol
Exact Mass380.13
IUPAC Name[(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2sc3ccccc3c2Cl)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C19H25ClN2O2S/c20-19-16-3-1-2-4-17(16)25-18(19)12-22-10-14(15(11-22)13-23)9-21-5-7-24-8-6-21/h1-4,14-15,23H,5-13H2/t14-,15-/m0/s1
InChIKeyQSHGBZRSSOMLLO-GJZGRUSLSA-N
XLogP2.93
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol (CID 133124802) is [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@@H]1CN(Cc2sc3ccccc3c2Cl)C[C@@H]1CN1CCOCC1.
What is the InChIKey of [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is QSHGBZRSSOMLLO-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25ClN2O2S/c20-19-16-3-1-2-4-17(16)25-18(19)12-22-10-14(15(11-22)13-23)9-21-5-7-24-8-6-21/h1-4,14-15,23H,5-13H2/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
[(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 380.94 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 133124802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).