(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine

C18H20ClNS — CID 826443

IUPAC(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
SMILESCCN(CC)[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C18H20ClNS/c1-3-20(4-2)16-12-13-11-14(19)9-10-17(13)21-18-8-6-5-7-15(16)18/h5-11,16H,3-4,12H2,1-2H3/t16-/m0/s1
InChIKeyGGNVCJRUKKSYML-INIZCTEOSA-N
MW317.88 g/mol
LogP5.43
Rot. Bonds3

About (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine

(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine (PubChem CID 826443) has the molecular formula C18H20ClNS and a molecular weight of 317.88 g/mol. Its IUPAC name is (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine.

Molecular Properties

Compound Name(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
PubChem CID826443
Molecular FormulaC18H20ClNS
Molecular Weight317.88 g/mol
Exact Mass317.10
IUPAC Name(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
SMILESCCN(CC)[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C18H20ClNS/c1-3-20(4-2)16-12-13-11-14(19)9-10-17(13)21-18-8-6-5-7-15(16)18/h5-11,16H,3-4,12H2,1-2H3/t16-/m0/s1
InChIKeyGGNVCJRUKKSYML-INIZCTEOSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.88
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

Analyze (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine with MolForge

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Related Compounds

(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
CID 826341
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
CID 14361272
3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 24837567
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 14772343
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 92759401
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine
CID 14772338
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol
CID 14772340
2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate
CID 6947775

Frequently Asked Questions

What is the IUPAC name of (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
The IUPAC name of (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine (CID 826443) is (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine.
What is the SMILES notation for (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
The canonical SMILES for (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine is CCN(CC)[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
The InChIKey is GGNVCJRUKKSYML-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-3-20(4-2)16-12-13-11-14(19)9-10-17(13)21-18-8-6-5-7-15(16)18/h5-11,16H,3-4,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine?
(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine has a molecular weight of 317.88 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine is sourced from PubChem (CID 826443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).