7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C17H23N5OS — CID 142735859

IUPAC7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)(C)C1CCc2c(sc3c2c(=O)n(CCN)c2nncn32)C1
InChIInChI=1S/C17H23N5OS/c1-17(2,3)10-4-5-11-12(8-10)24-15-13(11)14(23)21(7-6-18)16-20-19-9-22(15)16/h9-10H,4-8,18H2,1-3H3
InChIKeyITVZGWQKMACLSP-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.22
Rot. Bonds2

About 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 142735859) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID142735859
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)(C)C1CCc2c(sc3c2c(=O)n(CCN)c2nncn32)C1
InChIInChI=1S/C17H23N5OS/c1-17(2,3)10-4-5-11-12(8-10)24-15-13(11)14(23)21(7-6-18)16-20-19-9-22(15)16/h9-10H,4-8,18H2,1-3H3
InChIKeyITVZGWQKMACLSP-UHFFFAOYSA-N
XLogP2.22
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Related Compounds

13-tert-butyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3140722
(13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 41022138
(7R)-7-tert-butyl-3-propyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2097909
7-tert-butyl-2-hydrazinyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735861
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethanethioamide
CID 82032206
7-tert-butyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 3533395
(13R)-13-tert-butyl-7-(4-methylphenyl)-3-sulfanylidene-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
CID 1387105
3-butyl-7-tert-butyl-2-hydrazinyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735856
13-tert-butyl-7-phenyl-3-prop-2-enylsulfanyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2947445
7-tert-butyl-2-hydrazinyl-3-(3-methylbutyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735863
2-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1426292
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 142735859) is 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CC(C)(C)C1CCc2c(sc3c2c(=O)n(CCN)c2nncn32)C1.
What is the InChIKey of 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is ITVZGWQKMACLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-17(2,3)10-4-5-11-12(8-10)24-15-13(11)14(23)21(7-6-18)16-20-19-9-22(15)16/h9-10H,4-8,18H2,1-3H3.
What are the key properties of 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 345.47 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-13-tert-butyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 142735859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).