[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C18H21N3O4S — CID 129340038

IUPAC[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)[C@@H]2COc3ccccc32)cn1
InChIInChI=1S/C18H21N3O4S/c1-2-20-10-13(9-19-20)16-12-26(23,24)8-7-21(16)18(22)15-11-25-17-6-4-3-5-14(15)17/h3-6,9-10,15-16H,2,7-8,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyWTCNKYKIKJLPOP-HZPDHXFCSA-N
MW375.45 g/mol
LogP1.38
Rot. Bonds3

About [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 129340038) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID129340038
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)[C@@H]2COc3ccccc32)cn1
InChIInChI=1S/C18H21N3O4S/c1-2-20-10-13(9-19-20)16-12-26(23,24)8-7-21(16)18(22)15-11-25-17-6-4-3-5-14(15)17/h3-6,9-10,15-16H,2,7-8,11-12H2,1H3/t15-,16-/m1/s1
InChIKeyWTCNKYKIKJLPOP-HZPDHXFCSA-N
XLogP1.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 129340038) is [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is CCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)[C@@H]2COc3ccccc32)cn1.
What is the InChIKey of [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is WTCNKYKIKJLPOP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-2-20-10-13(9-19-20)16-12-26(23,24)8-7-21(16)18(22)15-11-25-17-6-4-3-5-14(15)17/h3-6,9-10,15-16H,2,7-8,11-12H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
[(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 375.45 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1-benzofuran-3-yl]-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 129340038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).