2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid

C15H16N4O4S2 — CID 171977666

IUPAC2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid
SMILESCC(Sc1n[nH]c2nc3sc4c(c3c(=O)n12)CC(C)(C)OC4)C(=O)O
InChIInChI=1S/C15H16N4O4S2/c1-6(12(21)22)24-14-18-17-13-16-10-9(11(20)19(13)14)7-4-15(2,3)23-5-8(7)25-10/h6H,4-5H2,1-3H3,(H,16,17)(H,21,22)
InChIKeyJUOZLCKSUYYFQJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.05
Rot. Bonds3

About 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid

2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid (PubChem CID 171977666) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid
PubChem CID171977666
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC Name2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid
SMILESCC(Sc1n[nH]c2nc3sc4c(c3c(=O)n12)CC(C)(C)OC4)C(=O)O
InChIInChI=1S/C15H16N4O4S2/c1-6(12(21)22)24-14-18-17-13-16-10-9(11(20)19(13)14)7-4-15(2,3)23-5-8(7)25-10/h6H,4-5H2,1-3H3,(H,16,17)(H,21,22)
InChIKeyJUOZLCKSUYYFQJ-UHFFFAOYSA-N
XLogP2.05
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid (CID 171977666) is 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid is CC(Sc1n[nH]c2nc3sc4c(c3c(=O)n12)CC(C)(C)OC4)C(=O)O.
What is the InChIKey of 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid?
The InChIKey is JUOZLCKSUYYFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c1-6(12(21)22)24-14-18-17-13-16-10-9(11(20)19(13)14)7-4-15(2,3)23-5-8(7)25-10/h6H,4-5H2,1-3H3,(H,16,17)(H,21,22).
What are the key properties of 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid?
2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid has a molecular weight of 380.45 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-16-oxo-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-14-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 171977666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).