ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate

C16H18N4O4S — CID 136854205

IUPACethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CS[C@@H]2c1ccc[nH]c1=O
InChIInChI=1S/C16H18N4O4S/c1-3-24-12(22)7-20-15-13(9(2)19-20)14(25-8-11(21)18-15)10-5-4-6-17-16(10)23/h4-6,14H,3,7-8H2,1-2H3,(H,17,23)(H,18,21)/t14-/m1/s1
InChIKeyVYVLGDBBWCGFBA-CQSZACIVSA-N
MW362.41 g/mol
LogP1.22
Rot. Bonds4

About ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate

ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate (PubChem CID 136854205) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
PubChem CID136854205
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Nameethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CS[C@@H]2c1ccc[nH]c1=O
InChIInChI=1S/C16H18N4O4S/c1-3-24-12(22)7-20-15-13(9(2)19-20)14(25-8-11(21)18-15)10-5-4-6-17-16(10)23/h4-6,14H,3,7-8H2,1-2H3,(H,17,23)(H,18,21)/t14-/m1/s1
InChIKeyVYVLGDBBWCGFBA-CQSZACIVSA-N
XLogP1.22
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate (CID 136854205) is ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1NC(=O)CS[C@@H]2c1ccc[nH]c1=O.
What is the InChIKey of ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The InChIKey is VYVLGDBBWCGFBA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-3-24-12(22)7-20-15-13(9(2)19-20)14(25-8-11(21)18-15)10-5-4-6-17-16(10)23/h4-6,14H,3,7-8H2,1-2H3,(H,17,23)(H,18,21)/t14-/m1/s1.
What are the key properties of ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate has a molecular weight of 362.41 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is sourced from PubChem (CID 136854205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).