N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

C24H16F3N5O3S2 — CID 122178119

IUPACN-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16F3N5O3S2/c1-35-22-19(32-37(33,34)17-4-2-16(3-5-17)24(25,26)27)10-15(12-29-22)20-11-18-21(14-6-8-28-9-7-14)30-13-31-23(18)36-20/h2-13,32H,1H3
InChIKeyHBYZOWZFFQUABN-UHFFFAOYSA-N
MW543.55 g/mol
LogP5.64
Rot. Bonds6

About N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 122178119) has the molecular formula C24H16F3N5O3S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID122178119
Molecular FormulaC24H16F3N5O3S2
Molecular Weight543.55 g/mol
Exact Mass543.06
IUPAC NameN-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16F3N5O3S2/c1-35-22-19(32-37(33,34)17-4-2-16(3-5-17)24(25,26)27)10-15(12-29-22)20-11-18-21(14-6-8-28-9-7-14)30-13-31-23(18)36-20/h2-13,32H,1H3
InChIKeyHBYZOWZFFQUABN-UHFFFAOYSA-N
XLogP5.64
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (CID 122178119) is N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HBYZOWZFFQUABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O3S2/c1-35-22-19(32-37(33,34)17-4-2-16(3-5-17)24(25,26)27)10-15(12-29-22)20-11-18-21(14-6-8-28-9-7-14)30-13-31-23(18)36-20/h2-13,32H,1H3.
What are the key properties of N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 543.55 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 122178119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).