3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

C17H15Cl2NO3S — CID 135539331

IUPAC3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(c3cccc(Cl)c3Cl)C2)c(=O)o1
InChIInChI=1S/C17H15Cl2NO3S/c1-9-7-13(21)15(17(22)23-9)12-8-14(24-6-5-20-12)10-3-2-4-11(18)16(10)19/h2-4,7,14,21H,5-6,8H2,1H3
InChIKeySFSCAGQRMBODQY-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.63
Rot. Bonds2

About 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one

3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135539331) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135539331
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC Name3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCSC(c3cccc(Cl)c3Cl)C2)c(=O)o1
InChIInChI=1S/C17H15Cl2NO3S/c1-9-7-13(21)15(17(22)23-9)12-8-14(24-6-5-20-12)10-3-2-4-11(18)16(10)19/h2-4,7,14,21H,5-6,8H2,1H3
InChIKeySFSCAGQRMBODQY-UHFFFAOYSA-N
XLogP4.63
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one (CID 135539331) is 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=NCCSC(c3cccc(Cl)c3Cl)C2)c(=O)o1.
What is the InChIKey of 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is SFSCAGQRMBODQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c1-9-7-13(21)15(17(22)23-9)12-8-14(24-6-5-20-12)10-3-2-4-11(18)16(10)19/h2-4,7,14,21H,5-6,8H2,1H3.
What are the key properties of 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one?
3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 384.28 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2,3-dichlorophenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135539331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).