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

C20H17NOS2 — CID 4263739

IUPAC2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccccc1C1CC(c2cccs2)=Nc2ccccc2S1
InChIInChI=1S/C20H17NOS2/c1-22-17-9-4-2-7-14(17)20-13-16(18-11-6-12-23-18)21-15-8-3-5-10-19(15)24-20/h2-12,20H,13H2,1H3
InChIKeyXMNUWSAFPSHBQQ-UHFFFAOYSA-N
MW351.50 g/mol
LogP6.11
Rot. Bonds3

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

2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 4263739) has the molecular formula C20H17NOS2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
PubChem CID4263739
Molecular FormulaC20H17NOS2
Molecular Weight351.50 g/mol
Exact Mass351.08
IUPAC Name2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccccc1C1CC(c2cccs2)=Nc2ccccc2S1
InChIInChI=1S/C20H17NOS2/c1-22-17-9-4-2-7-14(17)20-13-16(18-11-6-12-23-18)21-15-8-3-5-10-19(15)24-20/h2-12,20H,13H2,1H3
InChIKeyXMNUWSAFPSHBQQ-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-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine (CID 4263739) is 2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is COc1ccccc1C1CC(c2cccs2)=Nc2ccccc2S1.
What is the InChIKey of 2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is XMNUWSAFPSHBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NOS2/c1-22-17-9-4-2-7-14(17)20-13-16(18-11-6-12-23-18)21-15-8-3-5-10-19(15)24-20/h2-12,20H,13H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine?
2-(2-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-(2-methoxyphenyl)-4-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 4263739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).