3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

C18H20N2S2 — CID 91546944

IUPAC3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESc1ccc2c(c1)NCC(c1ccc3c(c1)CSCNC3)CS2
InChIInChI=1S/C18H20N2S2/c1-2-4-18-17(3-1)20-9-16(11-22-18)13-5-6-14-8-19-12-21-10-15(14)7-13/h1-7,16,19-20H,8-12H2
InChIKeyBQXBAESXIZWPPV-UHFFFAOYSA-N
MW328.51 g/mol
LogP4.28
Rot. Bonds1

About 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 91546944) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID91546944
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC Name3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESc1ccc2c(c1)NCC(c1ccc3c(c1)CSCNC3)CS2
InChIInChI=1S/C18H20N2S2/c1-2-4-18-17(3-1)20-9-16(11-22-18)13-5-6-14-8-19-12-21-10-15(14)7-13/h1-7,16,19-20H,8-12H2
InChIKeyBQXBAESXIZWPPV-UHFFFAOYSA-N
XLogP4.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine with MolForge

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Related Compounds

2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1H-isoindole
CID 69347207
2,3-dihydro-1,3-benzothiazole;ethene
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3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
CID 101109428
(3S)-3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 10910414
6-(1,2,3,4-tetrahydroquinolin-3-yl)-1,2,3,4-tetrahydroquinoxaline
CID 134443689
(3R)-3-naphthalen-2-yl-3,4-dihydro-2H-1,4-benzothiazine
CID 135015369
3-amino-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrobromide
CID 13375145
2-(4-chlorophenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 13071524
4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine
CID 163183529
3-(4-phenylphenyl)-1,2,3,4-tetrahydroquinoline
CID 101408194
(3R)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzothiazine
CID 132552157
6-[6-(3,4-dihydro-2H-thiochromen-3-yl)-3,4-dihydro-1H-isothiochromen-3-yl]-3,4-dihydro-1H-isothiochromene 2-oxide
CID 130381320

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 91546944) is 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine is c1ccc2c(c1)NCC(c1ccc3c(c1)CSCNC3)CS2.
What is the InChIKey of 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is BQXBAESXIZWPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-2-4-18-17(3-1)20-9-16(11-22-18)13-5-6-14-8-19-12-21-10-15(14)7-13/h1-7,16,19-20H,8-12H2.
What are the key properties of 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 328.51 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 91546944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).