[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C18H17N3O5S2 — CID 55418821

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C18H17N3O5S2/c1-9(16(24)21-18-10(15(19)23)6-7-27-18)26-14(22)8-13-17(25)20-11-4-2-3-5-12(11)28-13/h2-7,9,13H,8H2,1H3,(H2,19,23)(H,20,25)(H,21,24)
InChIKeyBOBDNZZLOUJLNS-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.22
Rot. Bonds6

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 55418821) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID55418821
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C18H17N3O5S2/c1-9(16(24)21-18-10(15(19)23)6-7-27-18)26-14(22)8-13-17(25)20-11-4-2-3-5-12(11)28-13/h2-7,9,13H,8H2,1H3,(H2,19,23)(H,20,25)(H,21,24)
InChIKeyBOBDNZZLOUJLNS-UHFFFAOYSA-N
XLogP2.22
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276539
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607802
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274357
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274399
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7608054
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274420
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274418
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42970820
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7435863
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274076
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276552
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7606867

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 55418821) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is BOBDNZZLOUJLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-9(16(24)21-18-10(15(19)23)6-7-27-18)26-14(22)8-13-17(25)20-11-4-2-3-5-12(11)28-13/h2-7,9,13H,8H2,1H3,(H2,19,23)(H,20,25)(H,21,24).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 419.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 55418821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).