N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C24H25F3N4O4S3 — CID 67487516

IUPACN-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCCC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2S3.C2HF3O2/c1-2-26(31(27,28)20-9-6-12-29-20)19-8-5-7-16-13-18(24-21(16)19)22-23-14-17(30-22)15-25-10-3-4-11-25;3-2(4,5)1(6)7/h5-9,12-14,24H,2-4,10-11,15H2,1H3;(H,6,7)
InChIKeyYESFAVHMWOQZEU-UHFFFAOYSA-N
MW586.68 g/mol
LogP5.80
Rot. Bonds7

About N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67487516) has the molecular formula C24H25F3N4O4S3 and a molecular weight of 586.68 g/mol. Its IUPAC name is N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID67487516
Molecular FormulaC24H25F3N4O4S3
Molecular Weight586.68 g/mol
Exact Mass586.10
IUPAC NameN-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(c1cccc2cc(-c3ncc(CN4CCCC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2S3.C2HF3O2/c1-2-26(31(27,28)20-9-6-12-29-20)19-8-5-7-16-13-18(24-21(16)19)22-23-14-17(30-22)15-25-10-3-4-11-25;3-2(4,5)1(6)7/h5-9,12-14,24H,2-4,10-11,15H2,1H3;(H,6,7)
InChIKeyYESFAVHMWOQZEU-UHFFFAOYSA-N
XLogP5.80
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 67487516) is N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CCN(c1cccc2cc(-c3ncc(CN4CCCC4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YESFAVHMWOQZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S3.C2HF3O2/c1-2-26(31(27,28)20-9-6-12-29-20)19-8-5-7-16-13-18(24-21(16)19)22-23-14-17(30-22)15-25-10-3-4-11-25;3-2(4,5)1(6)7/h5-9,12-14,24H,2-4,10-11,15H2,1H3;(H,6,7).
What are the key properties of N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.68 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67487516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).