1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone

C15H18N2O2S — CID 133141860

IUPAC1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone
SMILESCOC1CN(C(=O)Cc2ccsc2)Cc2cccn2C1
InChIInChI=1S/C15H18N2O2S/c1-19-14-9-16-5-2-3-13(16)8-17(10-14)15(18)7-12-4-6-20-11-12/h2-6,11,14H,7-10H2,1H3
InChIKeyWMUZDBCZEGAENQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.15
Rot. Bonds3

About 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone

1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone (PubChem CID 133141860) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone
PubChem CID133141860
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone
SMILESCOC1CN(C(=O)Cc2ccsc2)Cc2cccn2C1
InChIInChI=1S/C15H18N2O2S/c1-19-14-9-16-5-2-3-13(16)8-17(10-14)15(18)7-12-4-6-20-11-12/h2-6,11,14H,7-10H2,1H3
InChIKeyWMUZDBCZEGAENQ-UHFFFAOYSA-N
XLogP2.15
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone with MolForge

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Related Compounds

3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 133139705
1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
CID 124869984
(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124791947
2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380
1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 118744986
1-[5-(diethylaminomethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-thiophen-3-ylethanone
CID 131661826
1-[(7R)-7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-thiophen-3-ylethanone
CID 124821306
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580
1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 131662545
N-[[(7R)-5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782118
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone?
The IUPAC name of 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone (CID 133141860) is 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone?
The canonical SMILES for 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone is COC1CN(C(=O)Cc2ccsc2)Cc2cccn2C1.
What is the InChIKey of 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone?
The InChIKey is WMUZDBCZEGAENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-19-14-9-16-5-2-3-13(16)8-17(10-14)15(18)7-12-4-6-20-11-12/h2-6,11,14H,7-10H2,1H3.
What are the key properties of 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone?
1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone has a molecular weight of 290.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone is sourced from PubChem (CID 133141860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).