5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid

C28H34F3N3O5S — CID 66893373

IUPAC5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
SMILESCCCCn1c(=O)c2c(OC)c(C(=O)N3CCC[C@H]3CN3CCCC3)sc2c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O3S.C2HF3O2/c1-3-4-15-29-20-12-6-5-11-19(20)23-21(25(29)30)22(32-2)24(33-23)26(31)28-16-9-10-18(28)17-27-13-7-8-14-27;3-2(4,5)1(6)7/h5-6,11-12,18H,3-4,7-10,13-17H2,1-2H3;(H,6,7)/t18-;/m0./s1
InChIKeyWZTIWQPXCVVFTN-FERBBOLQSA-N
MW581.66 g/mol
LogP5.36
Rot. Bonds7

About 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid

5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 66893373) has the molecular formula C28H34F3N3O5S and a molecular weight of 581.66 g/mol. Its IUPAC name is 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID66893373
Molecular FormulaC28H34F3N3O5S
Molecular Weight581.66 g/mol
Exact Mass581.22
IUPAC Name5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid
SMILESCCCCn1c(=O)c2c(OC)c(C(=O)N3CCC[C@H]3CN3CCCC3)sc2c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O3S.C2HF3O2/c1-3-4-15-29-20-12-6-5-11-19(20)23-21(25(29)30)22(32-2)24(33-23)26(31)28-16-9-10-18(28)17-27-13-7-8-14-27;3-2(4,5)1(6)7/h5-6,11-12,18H,3-4,7-10,13-17H2,1-2H3;(H,6,7)/t18-;/m0./s1
InChIKeyWZTIWQPXCVVFTN-FERBBOLQSA-N
XLogP5.36
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid (CID 66893373) is 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid is CCCCn1c(=O)c2c(OC)c(C(=O)N3CCC[C@H]3CN3CCCC3)sc2c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is WZTIWQPXCVVFTN-FERBBOLQSA-N. The full InChI is InChI=1S/C26H33N3O3S.C2HF3O2/c1-3-4-15-29-20-12-6-5-11-19(20)23-21(25(29)30)22(32-2)24(33-23)26(31)28-16-9-10-18(28)17-27-13-7-8-14-27;3-2(4,5)1(6)7/h5-6,11-12,18H,3-4,7-10,13-17H2,1-2H3;(H,6,7)/t18-;/m0./s1.
What are the key properties of 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid?
5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 581.66 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-methoxy-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thieno[3,2-c]quinolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66893373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).