10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H27N4O2S2+ — CID 7739141

IUPAC10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2C)CCC4)CC1
InChIInChI=1S/C19H26N4O2S2/c1-4-22-8-10-23(11-9-22)17(24)12(2)26-19-20-16-15(18(25)21(19)3)13-6-5-7-14(13)27-16/h12H,4-11H2,1-3H3/p+1/t12-/m1/s1
InChIKeyHMOYGTMBCGNAHX-GFCCVEGCSA-O
MW407.59 g/mol
LogP0.71
Rot. Bonds4

About 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7739141) has the molecular formula C19H27N4O2S2+ and a molecular weight of 407.59 g/mol. Its IUPAC name is 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7739141
Molecular FormulaC19H27N4O2S2+
Molecular Weight407.59 g/mol
Exact Mass407.16
IUPAC Name10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2C)CCC4)CC1
InChIInChI=1S/C19H26N4O2S2/c1-4-22-8-10-23(11-9-22)17(24)12(2)26-19-20-16-15(18(25)21(19)3)13-6-5-7-14(13)27-16/h12H,4-11H2,1-3H3/p+1/t12-/m1/s1
InChIKeyHMOYGTMBCGNAHX-GFCCVEGCSA-O
XLogP0.71
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Launch Full Analysis

Related Compounds

10-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7739144
2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773843
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 7886867
(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460
10-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-11-(2-phenylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 42972158
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626
diethyl 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanedioate
CID 3135960
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
(2S)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7739034
(2R)-N-(2-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2491383
N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 112773835
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149

Frequently Asked Questions

What is the IUPAC name of 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7739141) is 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2C)CCC4)CC1.
What is the InChIKey of 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is HMOYGTMBCGNAHX-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H26N4O2S2/c1-4-22-8-10-23(11-9-22)17(24)12(2)26-19-20-16-15(18(25)21(19)3)13-6-5-7-14(13)27-16/h12H,4-11H2,1-3H3/p+1/t12-/m1/s1.
What are the key properties of 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 407.59 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7739141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).