4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one

C22H27NO2S — CID 67694512

IUPAC4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one
SMILESCCC1(CCC(C)=O)CSc2cc(OC)ccc2C(c2ccccc2)N1
InChIInChI=1S/C22H27NO2S/c1-4-22(13-12-16(2)24)15-26-20-14-18(25-3)10-11-19(20)21(23-22)17-8-6-5-7-9-17/h5-11,14,21,23H,4,12-13,15H2,1-3H3
InChIKeyCAXIDPSAJQTTLC-UHFFFAOYSA-N
MW369.53 g/mol
LogP5.00
Rot. Bonds6

About 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one

4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one (PubChem CID 67694512) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one
PubChem CID67694512
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one
SMILESCCC1(CCC(C)=O)CSc2cc(OC)ccc2C(c2ccccc2)N1
InChIInChI=1S/C22H27NO2S/c1-4-22(13-12-16(2)24)15-26-20-14-18(25-3)10-11-19(20)21(23-22)17-8-6-5-7-9-17/h5-11,14,21,23H,4,12-13,15H2,1-3H3
InChIKeyCAXIDPSAJQTTLC-UHFFFAOYSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one?
The IUPAC name of 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one (CID 67694512) is 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one.
What is the SMILES notation for 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one?
The canonical SMILES for 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one is CCC1(CCC(C)=O)CSc2cc(OC)ccc2C(c2ccccc2)N1.
What is the InChIKey of 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one?
The InChIKey is CAXIDPSAJQTTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-4-22(13-12-16(2)24)15-26-20-14-18(25-3)10-11-19(20)21(23-22)17-8-6-5-7-9-17/h5-11,14,21,23H,4,12-13,15H2,1-3H3.
What are the key properties of 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one?
4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one has a molecular weight of 369.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one is sourced from PubChem (CID 67694512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).