N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)

C22H21F6N5O6S2 — CID 155861057

IUPACN-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(NC1CCc2nc(NCc3cccnc3)ncc2C1)c1cccs1
InChIInChI=1S/C18H19N5O2S2.2C2HF3O2/c24-27(25,17-4-2-8-26-17)23-15-5-6-16-14(9-15)12-21-18(22-16)20-11-13-3-1-7-19-10-13;2*3-2(4,5)1(6)7/h1-4,7-8,10,12,15,23H,5-6,9,11H2,(H,20,21,22);2*(H,6,7)
InChIKeyORZPZAPJNCKACA-UHFFFAOYSA-N
MW629.56 g/mol
LogP3.65
Rot. Bonds6

About N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861057) has the molecular formula C22H21F6N5O6S2 and a molecular weight of 629.56 g/mol. Its IUPAC name is N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155861057
Molecular FormulaC22H21F6N5O6S2
Molecular Weight629.56 g/mol
Exact Mass629.08
IUPAC NameN-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(NC1CCc2nc(NCc3cccnc3)ncc2C1)c1cccs1
InChIInChI=1S/C18H19N5O2S2.2C2HF3O2/c24-27(25,17-4-2-8-26-17)23-15-5-6-16-14(9-15)12-21-18(22-16)20-11-13-3-1-7-19-10-13;2*3-2(4,5)1(6)7/h1-4,7-8,10,12,15,23H,5-6,9,11H2,(H,20,21,22);2*(H,6,7)
InChIKeyORZPZAPJNCKACA-UHFFFAOYSA-N
XLogP3.65
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.56
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 155861057) is N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(NC1CCc2nc(NCc3cccnc3)ncc2C1)c1cccs1.
What is the InChIKey of N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ORZPZAPJNCKACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2.2C2HF3O2/c24-27(25,17-4-2-8-26-17)23-15-5-6-16-14(9-15)12-21-18(22-16)20-11-13-3-1-7-19-10-13;2*3-2(4,5)1(6)7/h1-4,7-8,10,12,15,23H,5-6,9,11H2,(H,20,21,22);2*(H,6,7).
What are the key properties of N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 629.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-6-yl]thiophene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).