(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid

C14H16F3N3O5S2 — CID 118743455

IUPAC(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CCCn2cnc(CO)c2C1
InChIInChI=1S/C12H15N3O3S2.C2HF3O2/c16-8-10-11-7-15(5-2-4-14(11)9-13-10)20(17,18)12-3-1-6-19-12;3-2(4,5)1(6)7/h1,3,6,9,16H,2,4-5,7-8H2;(H,6,7)
InChIKeyMFWWUHNCZGSKAP-UHFFFAOYSA-N
MW427.43 g/mol
LogP1.66
Rot. Bonds3

About (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid

(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid (PubChem CID 118743455) has the molecular formula C14H16F3N3O5S2 and a molecular weight of 427.43 g/mol. Its IUPAC name is (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid
PubChem CID118743455
Molecular FormulaC14H16F3N3O5S2
Molecular Weight427.43 g/mol
Exact Mass427.05
IUPAC Name(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CCCn2cnc(CO)c2C1
InChIInChI=1S/C12H15N3O3S2.C2HF3O2/c16-8-10-11-7-15(5-2-4-14(11)9-13-10)20(17,18)12-3-1-6-19-12;3-2(4,5)1(6)7/h1,3,6,9,16H,2,4-5,7-8H2;(H,6,7)
InChIKeyMFWWUHNCZGSKAP-UHFFFAOYSA-N
XLogP1.66
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(8-Thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol
CID 97519992
1-(Methoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97519995
1-(Ethoxymethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97519997
N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 118743447
1-(Pyrrolidin-1-ylmethyl)-8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744111
1-(Ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155837862
1-(Prop-2-enoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155846061
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155847138

Frequently Asked Questions

What is the IUPAC name of (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid (CID 118743455) is (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CCCn2cnc(CO)c2C1.
What is the InChIKey of (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid?
The InChIKey is MFWWUHNCZGSKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2.C2HF3O2/c16-8-10-11-7-15(5-2-4-14(11)9-13-10)20(17,18)12-3-1-6-19-12;3-2(4,5)1(6)7/h1,3,6,9,16H,2,4-5,7-8H2;(H,6,7).
What are the key properties of (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid?
(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid has a molecular weight of 427.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).