(3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide

C19H25NO2S2 — CID 18665628

IUPAC(3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2cccs2)N1
InChIInChI=1S/C19H25NO2S2/c1-3-5-12-19(4-2)14-24(21,22)17-11-7-6-9-15(17)18(20-19)16-10-8-13-23-16/h6-11,13,18,20H,3-5,12,14H2,1-2H3/t18-,19-/m1/s1
InChIKeySWNNYFXDYRDCQH-RTBURBONSA-N
MW363.55 g/mol
LogP4.55
Rot. Bonds5

About (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide

(3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide (PubChem CID 18665628) has the molecular formula C19H25NO2S2 and a molecular weight of 363.55 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
PubChem CID18665628
Molecular FormulaC19H25NO2S2
Molecular Weight363.55 g/mol
Exact Mass363.13
IUPAC Name(3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2cccs2)N1
InChIInChI=1S/C19H25NO2S2/c1-3-5-12-19(4-2)14-24(21,22)17-11-7-6-9-15(17)18(20-19)16-10-8-13-23-16/h6-11,13,18,20H,3-5,12,14H2,1-2H3/t18-,19-/m1/s1
InChIKeySWNNYFXDYRDCQH-RTBURBONSA-N
XLogP4.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide (CID 18665628) is (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide is CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@H](c2cccs2)N1.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
The InChIKey is SWNNYFXDYRDCQH-RTBURBONSA-N. The full InChI is InChI=1S/C19H25NO2S2/c1-3-5-12-19(4-2)14-24(21,22)17-11-7-6-9-15(17)18(20-19)16-10-8-13-23-16/h6-11,13,18,20H,3-5,12,14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide?
(3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide has a molecular weight of 363.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-5-thiophen-2-yl-4,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 18665628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).