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

C17H17NO4S — CID 135726775

IUPAC4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCS[C@H](c3cccc(O)c3)C2)c(=O)o1
InChIInChI=1S/C17H17NO4S/c1-10-7-14(20)16(17(21)22-10)13-9-15(23-6-5-18-13)11-3-2-4-12(19)8-11/h2-4,7-8,15,19-20H,5-6,9H2,1H3/t15-/m0/s1
InChIKeySJJQRYWCJXFVKU-HNNXBMFYSA-N
MW331.39 g/mol
LogP3.03
Rot. Bonds2

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

4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one (PubChem CID 135726775) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
PubChem CID135726775
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCS[C@H](c3cccc(O)c3)C2)c(=O)o1
InChIInChI=1S/C17H17NO4S/c1-10-7-14(20)16(17(21)22-10)13-9-15(23-6-5-18-13)11-3-2-4-12(19)8-11/h2-4,7-8,15,19-20H,5-6,9H2,1H3/t15-/m0/s1
InChIKeySJJQRYWCJXFVKU-HNNXBMFYSA-N
XLogP3.03
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one (CID 135726775) is 4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one is Cc1cc(O)c(C2=NCCS[C@H](c3cccc(O)c3)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
The InChIKey is SJJQRYWCJXFVKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-10-7-14(20)16(17(21)22-10)13-9-15(23-6-5-18-13)11-3-2-4-12(19)8-11/h2-4,7-8,15,19-20H,5-6,9H2,1H3/t15-/m0/s1.
What are the key properties of 4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one has a molecular weight of 331.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(7S)-7-(3-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135726775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).