2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C18H23NOS — CID 98773902

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCCSc2ccccc21
InChIInChI=1S/C18H23NOS/c20-18(12-15-11-13-6-7-14(15)10-13)19-8-3-9-21-17-5-2-1-4-16(17)19/h1-2,4-5,13-15H,3,6-12H2/t13-,14-,15-/m0/s1
InChIKeyJKWXYSKNWMKQTH-KKUMJFAQSA-N
MW301.45 g/mol
LogP4.34
Rot. Bonds2

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 98773902) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID98773902
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCCSc2ccccc21
InChIInChI=1S/C18H23NOS/c20-18(12-15-11-13-6-7-14(15)10-13)19-8-3-9-21-17-5-2-1-4-16(17)19/h1-2,4-5,13-15H,3,6-12H2/t13-,14-,15-/m0/s1
InChIKeyJKWXYSKNWMKQTH-KKUMJFAQSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 47007006
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylethylamino)ethanone
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N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56560249
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-pyrazol-1-ylethanone
CID 39724234
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2-phenylphenoxy)ethanone
CID 18189945
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98773906
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344804
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 98773902) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCCSc2ccccc21.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is JKWXYSKNWMKQTH-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H23NOS/c20-18(12-15-11-13-6-7-14(15)10-13)19-8-3-9-21-17-5-2-1-4-16(17)19/h1-2,4-5,13-15H,3,6-12H2/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 301.45 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 98773902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).