2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane

C22H27N3O2S2 — CID 159790140

IUPAC2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane
SMILESCNCC[C@H](Oc1ccc(CN2CCn3cccc3C2=O)cc1)c1cccs1.S
InChIInChI=1S/C22H25N3O2S.H2S/c1-23-11-10-20(21-5-3-15-28-21)27-18-8-6-17(7-9-18)16-25-14-13-24-12-2-4-19(24)22(25)26;/h2-9,12,15,20,23H,10-11,13-14,16H2,1H3;1H2/t20-;/m0./s1
InChIKeyNILMJGZVXJALKP-BDQAORGHSA-N
MW429.61 g/mol
LogP4.05
Rot. Bonds8

About 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane

2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane (PubChem CID 159790140) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane.

Molecular Properties

Compound Name2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane
PubChem CID159790140
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC Name2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane
SMILESCNCC[C@H](Oc1ccc(CN2CCn3cccc3C2=O)cc1)c1cccs1.S
InChIInChI=1S/C22H25N3O2S.H2S/c1-23-11-10-20(21-5-3-15-28-21)27-18-8-6-17(7-9-18)16-25-14-13-24-12-2-4-19(24)22(25)26;/h2-9,12,15,20,23H,10-11,13-14,16H2,1H3;1H2/t20-;/m0./s1
InChIKeyNILMJGZVXJALKP-BDQAORGHSA-N
XLogP4.05
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-fluoro-1-methyl-4-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
CID 161470173
9-ethyl-2-methoxy-6-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 159952087
1,8-dimethyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2,3,8,9-tetrahydropyrido[2,3-e][1,4]diazepin-5-one
CID 166843967
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331
2-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethanol
CID 90229934
methyl-[(3S)-3-[4-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
CID 155068935
N-methyl-3-[4-(2-methylbutyl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146420156
4-[[2-fluoro-4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-1-methyl-1,4-diazepan-5-one
CID 142566937
3-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 146308662
1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 155071986
(3R)-N-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-3-thiophen-2-ylpropan-1-amine
CID 146387264
1-methyl-4-[3-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]-2,3-dihydropyrido[4,3-e][1,4]diazepin-5-one;sulfane
CID 158366843

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane?
The IUPAC name of 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane (CID 159790140) is 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane.
What is the SMILES notation for 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane?
The canonical SMILES for 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane is CNCC[C@H](Oc1ccc(CN2CCn3cccc3C2=O)cc1)c1cccs1.S.
What is the InChIKey of 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane?
The InChIKey is NILMJGZVXJALKP-BDQAORGHSA-N. The full InChI is InChI=1S/C22H25N3O2S.H2S/c1-23-11-10-20(21-5-3-15-28-21)27-18-8-6-17(7-9-18)16-25-14-13-24-12-2-4-19(24)22(25)26;/h2-9,12,15,20,23H,10-11,13-14,16H2,1H3;1H2/t20-;/m0./s1.
What are the key properties of 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane?
2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane has a molecular weight of 429.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane is sourced from PubChem (CID 159790140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).