[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

C15H17Cl2NOS — CID 30094685

IUPAC[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)[C@@]2(C)CC2(Cl)Cl)c2ccccc2S1
InChIInChI=1S/C15H17Cl2NOS/c1-10-7-8-18(11-5-3-4-6-12(11)20-10)13(19)14(2)9-15(14,16)17/h3-6,10H,7-9H2,1-2H3/t10-,14+/m0/s1
InChIKeyIMSZTGVBTHXQOP-IINYFYTJSA-N
MW330.28 g/mol
LogP4.49
Rot. Bonds1

About [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 30094685) has the molecular formula C15H17Cl2NOS and a molecular weight of 330.28 g/mol. Its IUPAC name is [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

Compound Name[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
PubChem CID30094685
Molecular FormulaC15H17Cl2NOS
Molecular Weight330.28 g/mol
Exact Mass329.04
IUPAC Name[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)[C@@]2(C)CC2(Cl)Cl)c2ccccc2S1
InChIInChI=1S/C15H17Cl2NOS/c1-10-7-8-18(11-5-3-4-6-12(11)20-10)13(19)14(2)9-15(14,16)17/h3-6,10H,7-9H2,1-2H3/t10-,14+/m0/s1
InChIKeyIMSZTGVBTHXQOP-IINYFYTJSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 51968073
N-cyclohexyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carboxamide
CID 17448242
1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 46683485
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 42924771
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 95627046
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
CID 131131891
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethanone
CID 18124434
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The IUPAC name of [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 30094685) is [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.
What is the SMILES notation for [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The canonical SMILES for [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is C[C@H]1CCN(C(=O)[C@@]2(C)CC2(Cl)Cl)c2ccccc2S1.
What is the InChIKey of [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The InChIKey is IMSZTGVBTHXQOP-IINYFYTJSA-N. The full InChI is InChI=1S/C15H17Cl2NOS/c1-10-7-8-18(11-5-3-4-6-12(11)20-10)13(19)14(2)9-15(14,16)17/h3-6,10H,7-9H2,1-2H3/t10-,14+/m0/s1.
What are the key properties of [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 330.28 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 30094685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).