benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate

C18H18N2O3S — CID 20703161

IUPACbenzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESCc1ccc2c(c1)SC[C@@H](NC(=O)OCc1ccccc1)C(=O)N2
InChIInChI=1S/C18H18N2O3S/c1-12-7-8-14-16(9-12)24-11-15(17(21)19-14)20-18(22)23-10-13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3,(H,19,21)(H,20,22)/t15-/m1/s1
InChIKeySZAJJDCRRGODGM-OAHLLOKOSA-N
MW342.42 g/mol
LogP3.33
Rot. Bonds3

About benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate

benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 20703161) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
PubChem CID20703161
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namebenzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESCc1ccc2c(c1)SC[C@@H](NC(=O)OCc1ccccc1)C(=O)N2
InChIInChI=1S/C18H18N2O3S/c1-12-7-8-14-16(9-12)24-11-15(17(21)19-14)20-18(22)23-10-13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3,(H,19,21)(H,20,22)/t15-/m1/s1
InChIKeySZAJJDCRRGODGM-OAHLLOKOSA-N
XLogP3.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (CID 20703161) is benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is Cc1ccc2c(c1)SC[C@@H](NC(=O)OCc1ccccc1)C(=O)N2.
What is the InChIKey of benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is SZAJJDCRRGODGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-7-8-14-16(9-12)24-11-15(17(21)19-14)20-18(22)23-10-13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3,(H,19,21)(H,20,22)/t15-/m1/s1.
What are the key properties of benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 342.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 20703161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).