2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C19H22N4O3S2 — CID 3589434

IUPAC2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)CO1
InChIInChI=1S/C19H22N4O3S2/c1-3-19(2)7-12-13(9-26-19)28-17-15(12)16(20)22-18(23-17)27-10-14(24)21-8-11-5-4-6-25-11/h4-6H,3,7-10H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeySALHISBQHJFYHF-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.52
Rot. Bonds6

About 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3589434) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3589434
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)CO1
InChIInChI=1S/C19H22N4O3S2/c1-3-19(2)7-12-13(9-26-19)28-17-15(12)16(20)22-18(23-17)27-10-14(24)21-8-11-5-4-6-25-11/h4-6H,3,7-10H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeySALHISBQHJFYHF-UHFFFAOYSA-N
XLogP3.52
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 3589434) is 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)CO1.
What is the InChIKey of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is SALHISBQHJFYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-3-19(2)7-12-13(9-26-19)28-17-15(12)16(20)22-18(23-17)27-10-14(24)21-8-11-5-4-6-25-11/h4-6H,3,7-10H2,1-2H3,(H,21,24)(H2,20,22,23).
What are the key properties of 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 418.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3589434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).