2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine

C20H17NOS2 — CID 3122807

IUPAC2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H17NOS2/c1-22-15-10-8-14(9-11-15)20-13-17(18-7-4-12-23-18)21-16-5-2-3-6-19(16)24-20/h2-12,20H,13H2,1H3
InChIKeyLZQTZOLKGRQQQG-UHFFFAOYSA-N
MW351.50 g/mol
LogP6.11
Rot. Bonds3

About 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine

2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 3122807) has the molecular formula C20H17NOS2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
PubChem CID3122807
Molecular FormulaC20H17NOS2
Molecular Weight351.50 g/mol
Exact Mass351.08
IUPAC Name2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H17NOS2/c1-22-15-10-8-14(9-11-15)20-13-17(18-7-4-12-23-18)21-16-5-2-3-6-19(16)24-20/h2-12,20H,13H2,1H3
InChIKeyLZQTZOLKGRQQQG-UHFFFAOYSA-N
XLogP6.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (CID 3122807) is 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is COc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is LZQTZOLKGRQQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NOS2/c1-22-15-10-8-14(9-11-15)20-13-17(18-7-4-12-23-18)21-16-5-2-3-6-19(16)24-20/h2-12,20H,13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 351.50 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 3122807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).