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

C16H20N2O2S — CID 124869984

IUPAC1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
SMILESCCO[C@@H]1CN(C(=O)Cc2cccs2)Cc2cccn2C1
InChIInChI=1S/C16H20N2O2S/c1-2-20-14-11-17-7-3-5-13(17)10-18(12-14)16(19)9-15-6-4-8-21-15/h3-8,14H,2,9-12H2,1H3/t14-/m0/s1
InChIKeyIKCORKZUUBPWFR-AWEZNQCLSA-N
MW304.41 g/mol
LogP2.54
Rot. Bonds4

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

1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone (PubChem CID 124869984) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
PubChem CID124869984
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
SMILESCCO[C@@H]1CN(C(=O)Cc2cccs2)Cc2cccn2C1
InChIInChI=1S/C16H20N2O2S/c1-2-20-14-11-17-7-3-5-13(17)10-18(12-14)16(19)9-15-6-4-8-21-15/h3-8,14H,2,9-12H2,1H3/t14-/m0/s1
InChIKeyIKCORKZUUBPWFR-AWEZNQCLSA-N
XLogP2.54
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 133142164
1-[(7R)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 124788150
1-[(8S)-8-ethoxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]-2-thiophen-2-ylethanone
CID 124828538
[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone
CID 124811839
1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
CID 131645342
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-ethoxy-1-[4-(pyridin-4-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155860940
1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
CID 133139829
3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 133139705
2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone
CID 122249966
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110418083

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone (CID 124869984) is 1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone is CCO[C@@H]1CN(C(=O)Cc2cccs2)Cc2cccn2C1.
What is the InChIKey of 1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone?
The InChIKey is IKCORKZUUBPWFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-20-14-11-17-7-3-5-13(17)10-18(12-14)16(19)9-15-6-4-8-21-15/h3-8,14H,2,9-12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone?
1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone has a molecular weight of 304.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 124869984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).