tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate

C22H30N4O2S2 — CID 66704619

IUPACtert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate
SMILESCCN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O2S2/c1-5-25(21(27)28-22(2,3)4)10-11-26-12-14-30-19-15-16(8-9-17(19)26)24-20(23)18-7-6-13-29-18/h6-9,13,15H,5,10-12,14H2,1-4H3,(H2,23,24)
InChIKeyBRGGSKARBSUSFU-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate (PubChem CID 66704619) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate
PubChem CID66704619
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC Nametert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate
SMILESCCN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N4O2S2/c1-5-25(21(27)28-22(2,3)4)10-11-26-12-14-30-19-15-16(8-9-17(19)26)24-20(23)18-7-6-13-29-18/h6-9,13,15H,5,10-12,14H2,1-4H3,(H2,23,24)
InChIKeyBRGGSKARBSUSFU-UHFFFAOYSA-N
XLogP4.95
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate (CID 66704619) is tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate is CCN(CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate?
The InChIKey is BRGGSKARBSUSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-5-25(21(27)28-22(2,3)4)10-11-26-12-14-30-19-15-16(8-9-17(19)26)24-20(23)18-7-6-13-29-18/h6-9,13,15H,5,10-12,14H2,1-4H3,(H2,23,24).
What are the key properties of tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate has a molecular weight of 446.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[7-[[amino(thiophen-2-yl)methylidene]amino]-2,3-dihydro-1,4-benzothiazin-4-yl]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 66704619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).