(3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine

C21H25ClN2S — CID 3033149

IUPAC(3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine
SMILESCCN(C)[C@H]1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)C1
InChIInChI=1S/C21H25ClN2S/c1-3-23(2)17-10-11-24(14-17)19-12-15-6-4-5-7-20(15)25-21-9-8-16(22)13-18(19)21/h4-9,13,17,19H,3,10-12,14H2,1-2H3/t17-,19+/m0/s1
InChIKeyHLPPSQPFFGNHHE-PKOBYXMFSA-N
MW372.97 g/mol
LogP5.11
Rot. Bonds3

About (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine

(3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine (PubChem CID 3033149) has the molecular formula C21H25ClN2S and a molecular weight of 372.97 g/mol. Its IUPAC name is (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine
PubChem CID3033149
Molecular FormulaC21H25ClN2S
Molecular Weight372.97 g/mol
Exact Mass372.14
IUPAC Name(3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine
SMILESCCN(C)[C@H]1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)C1
InChIInChI=1S/C21H25ClN2S/c1-3-23(2)17-10-11-24(14-17)19-12-15-6-4-5-7-20(15)25-21-9-8-16(22)13-18(19)21/h4-9,13,17,19H,3,10-12,14H2,1-2H3/t17-,19+/m0/s1
InChIKeyHLPPSQPFFGNHHE-PKOBYXMFSA-N
XLogP5.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.97
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine (CID 3033149) is (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine is CCN(C)[C@H]1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)C1.
What is the InChIKey of (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine?
The InChIKey is HLPPSQPFFGNHHE-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H25ClN2S/c1-3-23(2)17-10-11-24(14-17)19-12-15-6-4-5-7-20(15)25-21-9-8-16(22)13-18(19)21/h4-9,13,17,19H,3,10-12,14H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine?
(3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine has a molecular weight of 372.97 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-N-ethyl-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 3033149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).