2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one

C16H19N3O3S — CID 137117578

IUPAC2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCS(=O)(=O)c3ccccc3C2)n1
InChIInChI=1S/C16H19N3O3S/c1-11-9-15(20)18-16(17-11)12(2)19-7-8-23(21,22)14-6-4-3-5-13(14)10-19/h3-6,9,12H,7-8,10H2,1-2H3,(H,17,18,20)/t12-/m0/s1
InChIKeyYWGFVTYLCIDPPJ-LBPRGKRZSA-N
MW333.41 g/mol
LogP1.43
Rot. Bonds2

About 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one

2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137117578) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137117578
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCS(=O)(=O)c3ccccc3C2)n1
InChIInChI=1S/C16H19N3O3S/c1-11-9-15(20)18-16(17-11)12(2)19-7-8-23(21,22)14-6-4-3-5-13(14)10-19/h3-6,9,12H,7-8,10H2,1-2H3,(H,17,18,20)/t12-/m0/s1
InChIKeyYWGFVTYLCIDPPJ-LBPRGKRZSA-N
XLogP1.43
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one (CID 137117578) is 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@H](C)N2CCS(=O)(=O)c3ccccc3C2)n1.
What is the InChIKey of 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is YWGFVTYLCIDPPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-9-15(20)18-16(17-11)12(2)19-7-8-23(21,22)14-6-4-3-5-13(14)10-19/h3-6,9,12H,7-8,10H2,1-2H3,(H,17,18,20)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one?
2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 333.41 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137117578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).