2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone

C20H21ClN4OS2 — CID 23798928

IUPAC2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESCCCN1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)nc(N)c23)C1
InChIInChI=1S/C20H21ClN4OS2/c1-2-8-25-9-7-14-16(10-25)28-19-17(14)18(22)23-20(24-19)27-11-15(26)12-3-5-13(21)6-4-12/h3-6H,2,7-11H2,1H3,(H2,22,23,24)
InChIKeyLAARSOPZTDAOQZ-UHFFFAOYSA-N
MW433.00 g/mol
LogP4.67
Rot. Bonds6

About 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone

2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 23798928) has the molecular formula C20H21ClN4OS2 and a molecular weight of 433.00 g/mol. Its IUPAC name is 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID23798928
Molecular FormulaC20H21ClN4OS2
Molecular Weight433.00 g/mol
Exact Mass432.08
IUPAC Name2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESCCCN1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)nc(N)c23)C1
InChIInChI=1S/C20H21ClN4OS2/c1-2-8-25-9-7-14-16(10-25)28-19-17(14)18(22)23-20(24-19)27-11-15(26)12-3-5-13(21)6-4-12/h3-6H,2,7-11H2,1H3,(H2,22,23,24)
InChIKeyLAARSOPZTDAOQZ-UHFFFAOYSA-N
XLogP4.67
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 1130553
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 3823337
2-[(3-amino-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 7358303
2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
CID 1281778
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 3799730
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3127166
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]-1-phenylethanone
CID 2888376
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1357424
11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849620
11-benzyl-4-(4-methylphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849450
11-methyl-5-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 941300
5-(2-methoxyethylsulfanyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2024989

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone (CID 23798928) is 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone is CCCN1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)nc(N)c23)C1.
What is the InChIKey of 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is LAARSOPZTDAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS2/c1-2-8-25-9-7-14-16(10-25)28-19-17(14)18(22)23-20(24-19)27-11-15(26)12-3-5-13(21)6-4-12/h3-6H,2,7-11H2,1H3,(H2,22,23,24).
What are the key properties of 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 433.00 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 23798928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).