(5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

C17H19NO3S2 — CID 95389530

IUPAC(5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3ccsc32)ccc1OC(C)C
InChIInChI=1S/C17H19NO3S2/c1-10(2)21-13-5-4-11(8-14(13)20-3)16-17-12(6-7-22-17)18-15(19)9-23-16/h4-8,10,16H,9H2,1-3H3,(H,18,19)/t16-/m1/s1
InChIKeyUBXWBDBDQMLNRT-MRXNPFEDSA-N
MW349.48 g/mol
LogP4.32
Rot. Bonds4

About (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one

(5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (PubChem CID 95389530) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.

Molecular Properties

Compound Name(5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
PubChem CID95389530
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name(5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
SMILESCOc1cc([C@H]2SCC(=O)Nc3ccsc32)ccc1OC(C)C
InChIInChI=1S/C17H19NO3S2/c1-10(2)21-13-5-4-11(8-14(13)20-3)16-17-12(6-7-22-17)18-15(19)9-23-16/h4-8,10,16H,9H2,1-3H3,(H,18,19)/t16-/m1/s1
InChIKeyUBXWBDBDQMLNRT-MRXNPFEDSA-N
XLogP4.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95388855
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-propan-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 71701575
(4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950629
methyl 4-[(5R)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390408
methyl 4-[(5S)-2-oxo-1,5-dihydrothieno[3,2-e][1,4]thiazepin-5-yl]benzoate
CID 95390409
5-(4-methylsulfanylphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 53369857
(5R)-5-(1,3-benzodioxol-5-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389686
(5R)-5-thiophen-3-yl-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95390454
(7R)-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42587083
(2R)-2-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine
CID 66519768
(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389574
(4R)-4-(3,4-dimethoxyphenyl)-1-[(2S)-pentan-2-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1243950

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The IUPAC name of (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one (CID 95389530) is (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one.
What is the SMILES notation for (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The canonical SMILES for (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is COc1cc([C@H]2SCC(=O)Nc3ccsc32)ccc1OC(C)C.
What is the InChIKey of (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
The InChIKey is UBXWBDBDQMLNRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-10(2)21-13-5-4-11(8-14(13)20-3)16-17-12(6-7-22-17)18-15(19)9-23-16/h4-8,10,16H,9H2,1-3H3,(H,18,19)/t16-/m1/s1.
What are the key properties of (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one?
(5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one has a molecular weight of 349.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one is sourced from PubChem (CID 95389530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).