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

C25H33N5O3S2 — CID 159952087

IUPAC9-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
SMILESCCN1CCN(Cc2ccc(O[C@@H](CCNC)c3cccs3)cc2)C(=O)c2cnc(OC)nc21.S
InChIInChI=1S/C25H31N5O3S.H2S/c1-4-29-13-14-30(24(31)20-16-27-25(32-3)28-23(20)29)17-18-7-9-19(10-8-18)33-21(11-12-26-2)22-6-5-15-34-22;/h5-10,15-16,21,26H,4,11-14,17H2,1-3H3;1H2/t21-;/m0./s1
InChIKeyOCGAWLKBXKLLNV-BOXHHOBZSA-N
MW515.71 g/mol
LogP3.87
Rot. Bonds10

About 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

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 (PubChem CID 159952087) has the molecular formula C25H33N5O3S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID159952087
Molecular FormulaC25H33N5O3S2
Molecular Weight515.71 g/mol
Exact Mass515.20
IUPAC Name9-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
SMILESCCN1CCN(Cc2ccc(O[C@@H](CCNC)c3cccs3)cc2)C(=O)c2cnc(OC)nc21.S
InChIInChI=1S/C25H31N5O3S.H2S/c1-4-29-13-14-30(24(31)20-16-27-25(32-3)28-23(20)29)17-18-7-9-19(10-8-18)33-21(11-12-26-2)22-6-5-15-34-22;/h5-10,15-16,21,26H,4,11-14,17H2,1-3H3;1H2/t21-;/m0./s1
InChIKeyOCGAWLKBXKLLNV-BOXHHOBZSA-N
XLogP3.87
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
2-[[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;sulfane
CID 159790140
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
6-[[3-chloro-4-[(1R)-1-hydroxy-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-2-methoxy-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138633042
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
10-methoxy-1-methyl-4-[[4-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-3,4,5,6-tetrahydro-2H-pyrido[4,3-b]azonin-7-one
CID 145396084
3-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 146308662
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
3-[3-(2-methoxypyrimidin-4-yl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 137372262
2-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethanol
CID 90229934

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(Cc2ccc(O[C@@H](CCNC)c3cccs3)cc2)C(=O)c2cnc(OC)nc21.S.
What is the InChIKey of 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?
The InChIKey is OCGAWLKBXKLLNV-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H31N5O3S.H2S/c1-4-29-13-14-30(24(31)20-16-27-25(32-3)28-23(20)29)17-18-7-9-19(10-8-18)33-21(11-12-26-2)22-6-5-15-34-22;/h5-10,15-16,21,26H,4,11-14,17H2,1-3H3;1H2/t21-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 515.71 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159952087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).