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

C18H15N5O3S2 — CID 122178117

IUPACN-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(C)(=O)=O
InChIInChI=1S/C18H15N5O3S2/c1-26-17-14(23-28(2,24)25)7-12(9-20-17)15-8-13-16(11-3-5-19-6-4-11)21-10-22-18(13)27-15/h3-10,23H,1-2H3
InChIKeyCEGGLCICSWLXDC-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.20
Rot. Bonds5

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

N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide (PubChem CID 122178117) has the molecular formula C18H15N5O3S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide
PubChem CID122178117
Molecular FormulaC18H15N5O3S2
Molecular Weight413.48 g/mol
Exact Mass413.06
IUPAC NameN-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(C)(=O)=O
InChIInChI=1S/C18H15N5O3S2/c1-26-17-14(23-28(2,24)25)7-12(9-20-17)15-8-13-16(11-3-5-19-6-4-11)21-10-22-18(13)27-15/h3-10,23H,1-2H3
InChIKeyCEGGLCICSWLXDC-UHFFFAOYSA-N
XLogP3.20
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.20
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]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide (CID 122178117) is N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide is COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide?
The InChIKey is CEGGLCICSWLXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S2/c1-26-17-14(23-28(2,24)25)7-12(9-20-17)15-8-13-16(11-3-5-19-6-4-11)21-10-22-18(13)27-15/h3-10,23H,1-2H3.
What are the key properties of N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide has a molecular weight of 413.48 g/mol, XLogP of 3.20, 5 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]methanesulfonamide is sourced from PubChem (CID 122178117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).