[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate

C25H24N4O4S — CID 175140820

IUPAC[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2OC(N)=O
InChIInChI=1S/C25H24N4O4S/c1-12-11-14(32-13-5-3-2-4-6-13)7-8-15(12)25(29)16-9-10-17(26)21-18(16)19(20(27)22(25)30)23(34-21)33-24(28)31/h2-11,19-20,23H,26-27,29H2,1H3,(H2,28,31)
InChIKeyMLMQLQNFIYPDHL-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.09
Rot. Bonds4

About [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate

[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate (PubChem CID 175140820) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate.

Molecular Properties

Compound Name[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate
PubChem CID175140820
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2OC(N)=O
InChIInChI=1S/C25H24N4O4S/c1-12-11-14(32-13-5-3-2-4-6-13)7-8-15(12)25(29)16-9-10-17(26)21-18(16)19(20(27)22(25)30)23(34-21)33-24(28)31/h2-11,19-20,23H,26-27,29H2,1H3,(H2,28,31)
InChIKeyMLMQLQNFIYPDHL-UHFFFAOYSA-N
XLogP3.09
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5,7,11-triamino-3-(3-aminopyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one
CID 175146419
[2-oxo-2-[[(1R,3S)-3-[[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl]amino]ethyl] carbamate
CID 175138044
5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
CID 175303246
tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate
CID 175139692
5,7,11-triamino-7-(2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
CID 175303313
[(1R,2S)-2-[[5,7,11-triamino-7-(4-methyl-2-phenoxypyrimidin-5-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]cyclopentyl] carbamate
CID 175143188
5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-N-pyrrolidin-3-yl-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxamide
CID 175139286
5,7,11-triamino-N-[(1S,2S)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138833
5,7,11-triamino-N-[(1R,2R)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134962
5,7,11-triamino-N-(4-methoxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175141834
5,7,11-triamino-N-(2-hydroxycyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175140330
5,7,11-triamino-N-[(1R,3R)-3-[(2-aminoacetyl)amino]cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175140821

Frequently Asked Questions

What is the IUPAC name of [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate?
The IUPAC name of [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate (CID 175140820) is [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate.
What is the SMILES notation for [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate?
The canonical SMILES for [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2OC(N)=O.
What is the InChIKey of [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate?
The InChIKey is MLMQLQNFIYPDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-12-11-14(32-13-5-3-2-4-6-13)7-8-15(12)25(29)16-9-10-17(26)21-18(16)19(20(27)22(25)30)23(34-21)33-24(28)31/h2-11,19-20,23H,26-27,29H2,1H3,(H2,28,31).
What are the key properties of [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate?
[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate has a molecular weight of 476.56 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl] carbamate is sourced from PubChem (CID 175140820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).