(3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one

C20H20ClN3OS — CID 158048293

IUPAC(3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one
SMILESNCC(CC(=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2)c1ccccc1
InChIInChI=1S/C20H20ClN3OS/c21-16-12-23-24-8-4-7-18-15(20(16)24)10-19(26-18)17(25)9-14(11-22)13-5-2-1-3-6-13/h1-3,5-6,10,12,14H,4,7-9,11,22H2
InChIKeyHJIJQGCVKRGEGN-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.53
Rot. Bonds5

About (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one

(3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one (PubChem CID 158048293) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one
PubChem CID158048293
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name(3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one
SMILESNCC(CC(=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2)c1ccccc1
InChIInChI=1S/C20H20ClN3OS/c21-16-12-23-24-8-4-7-18-15(20(16)24)10-19(26-18)17(25)9-14(11-22)13-5-2-1-3-6-13/h1-3,5-6,10,12,14H,4,7-9,11,22H2
InChIKeyHJIJQGCVKRGEGN-UHFFFAOYSA-N
XLogP4.53
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one with MolForge

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Related Compounds

3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one
CID 161037082
3-chloro-N-[1-(1,3-dioxoisoindol-2-yl)-4-phenylbutan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139344282
4-amino-1-[5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)thiophen-2-yl]-3-(3-chlorophenyl)butan-1-one
CID 58201571
3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138556405
3-bromo-N-[(2R)-1-pyridin-2-ylpropan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 145417904
4-amino-1-[4-(4-bromo-1-methylpyrazol-5-yl)-5-chlorothiophen-2-yl]-3-(2-chlorophenyl)butan-1-one
CID 161460180
(3R)-3-(aminomethyl)-1-(3-chloro-9,9-difluoro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(3-fluorophenyl)butan-1-one;(3R)-3-(aminomethyl)-1-(3-chloro-9-hydroxy-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(3-fluorophenyl)butan-1-one;(3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(3-fluorophenyl)butan-1-one;(3R)-3-(aminomethyl)-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-4-(2-methylphenyl)butan-1-one;(3R)-3-(aminomethyl)-4-(3,4-difluorophenyl)-1-(3-methyl-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)butan-1-one;12-[(3R)-3-(aminomethyl)-4-(3-fluorophenyl)butanoyl]-3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-9-one
CID 161037083
N-[(2S)-1-amino-3-(3-fluoro-4-iodophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568126
bis(N-[(2S)-1-amino-3-(2,3,4-trifluorophenyl)propan-2-yl]-3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide);2-[(2S)-2-amino-3-(2,3,4-trifluorophenyl)propyl]isoindole-1,3-dione;3-bromo-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2,3,4-trifluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;3-bromo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxylic acid
CID 159123260
N'-[1-amino-3-(3-fluorophenyl)propan-2-yl]-3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboximidamide
CID 145417842
3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid
CID 66725014
3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid
CID 19926495

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one?
The IUPAC name of (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one (CID 158048293) is (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one?
The canonical SMILES for (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one is NCC(CC(=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2)c1ccccc1.
What is the InChIKey of (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one?
The InChIKey is HJIJQGCVKRGEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c21-16-12-23-24-8-4-7-18-15(20(16)24)10-19(26-18)17(25)9-14(11-22)13-5-2-1-3-6-13/h1-3,5-6,10,12,14H,4,7-9,11,22H2.
What are the key properties of (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one?
(3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one has a molecular weight of 385.92 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-1-(3-chloro-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-3-phenylbutan-1-one is sourced from PubChem (CID 158048293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).