2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid

C17H17N3O2S2 — CID 2010879

IUPAC2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid
SMILESCC(C)c1nc2sc3c(SCC(=O)O)ncnc3c2c2c1CCC2
InChIInChI=1S/C17H17N3O2S2/c1-8(2)13-10-5-3-4-9(10)12-14-15(24-16(12)20-13)17(19-7-18-14)23-6-11(21)22/h7-8H,3-6H2,1-2H3,(H,21,22)
InChIKeyXRKMQDLEGRWSJR-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.03
Rot. Bonds4

About 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid

2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid (PubChem CID 2010879) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid
PubChem CID2010879
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid
SMILESCC(C)c1nc2sc3c(SCC(=O)O)ncnc3c2c2c1CCC2
InChIInChI=1S/C17H17N3O2S2/c1-8(2)13-10-5-3-4-9(10)12-14-15(24-16(12)20-13)17(19-7-18-14)23-6-11(21)22/h7-8H,3-6H2,1-2H3,(H,21,22)
InChIKeyXRKMQDLEGRWSJR-UHFFFAOYSA-N
XLogP4.03
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid (CID 2010879) is 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid is CC(C)c1nc2sc3c(SCC(=O)O)ncnc3c2c2c1CCC2.
What is the InChIKey of 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid?
The InChIKey is XRKMQDLEGRWSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-8(2)13-10-5-3-4-9(10)12-14-15(24-16(12)20-13)17(19-7-18-14)23-6-11(21)22/h7-8H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid?
2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid has a molecular weight of 359.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)sulfanyl]acetic acid is sourced from PubChem (CID 2010879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).