2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide

C22H27ClN2OS2 — CID 3079212

IUPAC2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)CSC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C22H27ClN2OS2/c1-3-25(4-2)12-11-24-22(26)15-27-21-14-16-13-17(23)9-10-19(16)28-20-8-6-5-7-18(20)21/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,24,26)
InChIKeyQBTNOQOPZZOFCJ-UHFFFAOYSA-N
MW435.06 g/mol
LogP5.28
Rot. Bonds8

About 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide

2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide (PubChem CID 3079212) has the molecular formula C22H27ClN2OS2 and a molecular weight of 435.06 g/mol. Its IUPAC name is 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
PubChem CID3079212
Molecular FormulaC22H27ClN2OS2
Molecular Weight435.06 g/mol
Exact Mass434.13
IUPAC Name2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)CSC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C22H27ClN2OS2/c1-3-25(4-2)12-11-24-22(26)15-27-21-14-16-13-17(23)9-10-19(16)28-20-8-6-5-7-18(20)21/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,24,26)
InChIKeyQBTNOQOPZZOFCJ-UHFFFAOYSA-N
XLogP5.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.06
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide?
The IUPAC name of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide (CID 3079212) is 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide is CCN(CC)CCNC(=O)CSC1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide?
The InChIKey is QBTNOQOPZZOFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2OS2/c1-3-25(4-2)12-11-24-22(26)15-27-21-14-16-13-17(23)9-10-19(16)28-20-8-6-5-7-18(20)21/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,24,26).
What are the key properties of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide?
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide has a molecular weight of 435.06 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 3079212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).