1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

C18H16N4O4S — CID 8632437

IUPAC1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESC[C@H]1CCN(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c2ccccc2S1
InChIInChI=1S/C18H16N4O4S/c1-12-6-7-21(15-4-2-3-5-16(15)27-12)17(23)11-20-10-14(22(25)26)8-13(9-19)18(20)24/h2-5,8,10,12H,6-7,11H2,1H3/t12-/m0/s1
InChIKeyMWMTVDOLPVKZNV-LBPRGKRZSA-N
MW384.42 g/mol
LogP2.55
Rot. Bonds3

About 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 8632437) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID8632437
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESC[C@H]1CCN(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c2ccccc2S1
InChIInChI=1S/C18H16N4O4S/c1-12-6-7-21(15-4-2-3-5-16(15)27-12)17(23)11-20-10-14(22(25)26)8-13(9-19)18(20)24/h2-5,8,10,12H,6-7,11H2,1H3/t12-/m0/s1
InChIKeyMWMTVDOLPVKZNV-LBPRGKRZSA-N
XLogP2.55
TPSA109.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632247
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-nitrophenyl)methanone
CID 60596481
2-(2-methoxy-5-nitroanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41038476
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860567
5-nitro-2-oxo-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]pyridine-3-carbonitrile
CID 8632551
ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
CID 24541475
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
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632273
1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 55733151
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
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
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55402922

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 8632437) is 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is C[C@H]1CCN(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c2ccccc2S1.
What is the InChIKey of 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is MWMTVDOLPVKZNV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-12-6-7-21(15-4-2-3-5-16(15)27-12)17(23)11-20-10-14(22(25)26)8-13(9-19)18(20)24/h2-5,8,10,12H,6-7,11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 384.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 8632437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).