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

C19H18N2O3S — CID 137122651

IUPAC4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCS[C@H](c3c[nH]c4ccccc34)C2)c(=O)o1
InChIInChI=1S/C19H18N2O3S/c1-11-8-16(22)18(19(23)24-11)15-9-17(25-7-6-20-15)13-10-21-14-5-3-2-4-12(13)14/h2-5,8,10,17,21-22H,6-7,9H2,1H3/t17-/m0/s1
InChIKeyJKVPETIEPLGDED-KRWDZBQOSA-N
MW354.43 g/mol
LogP3.80
Rot. Bonds2

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

4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one (PubChem CID 137122651) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
PubChem CID137122651
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=NCCS[C@H](c3c[nH]c4ccccc34)C2)c(=O)o1
InChIInChI=1S/C19H18N2O3S/c1-11-8-16(22)18(19(23)24-11)15-9-17(25-7-6-20-15)13-10-21-14-5-3-2-4-12(13)14/h2-5,8,10,17,21-22H,6-7,9H2,1H3/t17-/m0/s1
InChIKeyJKVPETIEPLGDED-KRWDZBQOSA-N
XLogP3.80
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-hydroxy-6-methyl-3-[7-(2,3,4-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]pyran-2-one
CID 135450582
3-[7-(1,3-benzodioxol-5-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135406046
3-[7-(4,5-dibromothiophen-2-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135452862
4-hydroxy-3-[2-(1H-indol-3-yl)acetyl]-6-methylpyran-2-one
CID 54709938
3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 135400390
4-(1H-indol-3-yl)azetidin-2-one
CID 55255346
4-hydroxy-6-methyl-3-[(2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
CID 136688452
3-(3,4-dimethylphenyl)-5-(1H-indol-3-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 10471087
2-(1H-indol-3-yl)-1,3-thiazolidine
CID 3043139
3-[1-(2-methylphenyl)piperidin-4-yl]-1H-indole
CID 91802123
4-hydroxy-6-methyl-3-[(2R)-2-(2-propylpyrazol-3-yl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]pyran-2-one
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3-(1H-indol-3-yl)oxiran-2-ol
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one (CID 137122651) is 4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-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-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one is Cc1cc(O)c(C2=NCCS[C@H](c3c[nH]c4ccccc34)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
The InChIKey is JKVPETIEPLGDED-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11-8-16(22)18(19(23)24-11)15-9-17(25-7-6-20-15)13-10-21-14-5-3-2-4-12(13)14/h2-5,8,10,17,21-22H,6-7,9H2,1H3/t17-/m0/s1.
What are the key properties of 4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one?
4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one has a molecular weight of 354.43 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(7S)-7-(1H-indol-3-yl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methylpyran-2-one is sourced from PubChem (CID 137122651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).