1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid

C20H24F3N3O4S — CID 118743253

IUPAC1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1c2c(ccc1=O)CCN(C(=O)c1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-19(2)11-12-21-15-8-10-20(18(23)16-4-3-13-24-16)9-7-14(15)5-6-17(21)22;3-2(4,5)1(6)7/h3-6,13H,7-12H2,1-2H3;(H,6,7)
InChIKeyXMCSIRPSCVXJRY-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.35
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid

1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118743253) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid
PubChem CID118743253
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCn1c2c(ccc1=O)CCN(C(=O)c1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.C2HF3O2/c1-19(2)11-12-21-15-8-10-20(18(23)16-4-3-13-24-16)9-7-14(15)5-6-17(21)22;3-2(4,5)1(6)7/h3-6,13H,7-12H2,1-2H3;(H,6,7)
InChIKeyXMCSIRPSCVXJRY-UHFFFAOYSA-N
XLogP2.35
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(thiophene-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155842112
[1-[2-(dimethylamino)ethyl]-1,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 131687415
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155865320
thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 154886124
N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
CID 171369823
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
ethyl 1-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 10163773
1-(thiophene-2-carbonyl)pyrrolidin-3-one
CID 112536071
(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847903
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(thiophene-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379218
(3aR,6aS)-5-(2-methylpropyl)-1'-(thiophene-2-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid (CID 118743253) is 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid is CN(C)CCn1c2c(ccc1=O)CCN(C(=O)c1cccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XMCSIRPSCVXJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.C2HF3O2/c1-19(2)11-12-21-15-8-10-20(18(23)16-4-3-13-24-16)9-7-14(15)5-6-17(21)22;3-2(4,5)1(6)7/h3-6,13H,7-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid?
1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).