1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone

C17H17N5OS2 — CID 9128283

IUPAC1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone
SMILESC[C@@H]1CCN(C(=O)Cn2nnc(-c3ccsc3)n2)c2ccccc2S1
InChIInChI=1S/C17H17N5OS2/c1-12-6-8-21(14-4-2-3-5-15(14)25-12)16(23)10-22-19-17(18-20-22)13-7-9-24-11-13/h2-5,7,9,11-12H,6,8,10H2,1H3/t12-/m1/s1
InChIKeyZKHDQUCDDHOQKM-GFCCVEGCSA-N
MW371.49 g/mol
LogP3.32
Rot. Bonds3

About 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone

1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone (PubChem CID 9128283) has the molecular formula C17H17N5OS2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone
PubChem CID9128283
Molecular FormulaC17H17N5OS2
Molecular Weight371.49 g/mol
Exact Mass371.09
IUPAC Name1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone
SMILESC[C@@H]1CCN(C(=O)Cn2nnc(-c3ccsc3)n2)c2ccccc2S1
InChIInChI=1S/C17H17N5OS2/c1-12-6-8-21(14-4-2-3-5-15(14)25-12)16(23)10-22-19-17(18-20-22)13-7-9-24-11-13/h2-5,7,9,11-12H,6,8,10H2,1H3/t12-/m1/s1
InChIKeyZKHDQUCDDHOQKM-GFCCVEGCSA-N
XLogP3.32
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone
CID 9128029
1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 41142464
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone
CID 66260722
3-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594439
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 41036645
1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 18206623
N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55462539
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550289
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
2-(2-methylbenzimidazol-1-yl)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7755537
N-[(1R,2R)-2-methylcyclohexyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128184
8-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7170007

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone?
The IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone (CID 9128283) is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone is C[C@@H]1CCN(C(=O)Cn2nnc(-c3ccsc3)n2)c2ccccc2S1.
What is the InChIKey of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone?
The InChIKey is ZKHDQUCDDHOQKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17N5OS2/c1-12-6-8-21(14-4-2-3-5-15(14)25-12)16(23)10-22-19-17(18-20-22)13-7-9-24-11-13/h2-5,7,9,11-12H,6,8,10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone?
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone has a molecular weight of 371.49 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 9128283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).