2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one

C19H17NO3S — CID 166633008

IUPAC2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=CC(=O)N1C(=O)CC(c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C19H17NO3S/c1-3-18(21)20-15-6-4-5-7-16(15)24-17(12-19(20)22)13-8-10-14(23-2)11-9-13/h3-11,17H,1,12H2,2H3
InChIKeyHILKMLIHQJPADV-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.98
Rot. Bonds3

About 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one

2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 166633008) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID166633008
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=CC(=O)N1C(=O)CC(c2ccc(OC)cc2)Sc2ccccc21
InChIInChI=1S/C19H17NO3S/c1-3-18(21)20-15-6-4-5-7-16(15)24-17(12-19(20)22)13-8-10-14(23-2)11-9-13/h3-11,17H,1,12H2,2H3
InChIKeyHILKMLIHQJPADV-UHFFFAOYSA-N
XLogP3.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 166633008) is 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one is C=CC(=O)N1C(=O)CC(c2ccc(OC)cc2)Sc2ccccc21.
What is the InChIKey of 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is HILKMLIHQJPADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-3-18(21)20-15-6-4-5-7-16(15)24-17(12-19(20)22)13-8-10-14(23-2)11-9-13/h3-11,17H,1,12H2,2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 339.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 166633008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).