N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide

C25H21N5O4S3 — CID 164618439

IUPACN-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide
SMILESCOc1ncc(-c2sc3c(-c4ccc(CNC=O)s4)ncnc3c2C)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21N5O4S3/c1-15-21-24(22(29-13-28-21)20-9-8-17(35-20)12-26-14-31)36-23(15)16-10-19(25(34-2)27-11-16)30-37(32,33)18-6-4-3-5-7-18/h3-11,13-14,30H,12H2,1-2H3,(H,26,31)
InChIKeyCMJKUMWQILWDHI-UHFFFAOYSA-N
MW551.68 g/mol
LogP4.85
Rot. Bonds9

About N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide

N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide (PubChem CID 164618439) has the molecular formula C25H21N5O4S3 and a molecular weight of 551.68 g/mol. Its IUPAC name is N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide
PubChem CID164618439
Molecular FormulaC25H21N5O4S3
Molecular Weight551.68 g/mol
Exact Mass551.08
IUPAC NameN-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide
SMILESCOc1ncc(-c2sc3c(-c4ccc(CNC=O)s4)ncnc3c2C)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21N5O4S3/c1-15-21-24(22(29-13-28-21)20-9-8-17(35-20)12-26-14-31)36-23(15)16-10-19(25(34-2)27-11-16)30-37(32,33)18-6-4-3-5-7-18/h3-11,13-14,30H,12H2,1-2H3,(H,26,31)
InChIKeyCMJKUMWQILWDHI-UHFFFAOYSA-N
XLogP4.85
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide?
The IUPAC name of N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide (CID 164618439) is N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide.
What is the SMILES notation for N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide?
The canonical SMILES for N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide is COc1ncc(-c2sc3c(-c4ccc(CNC=O)s4)ncnc3c2C)cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide?
The InChIKey is CMJKUMWQILWDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S3/c1-15-21-24(22(29-13-28-21)20-9-8-17(35-20)12-26-14-31)36-23(15)16-10-19(25(34-2)27-11-16)30-37(32,33)18-6-4-3-5-7-18/h3-11,13-14,30H,12H2,1-2H3,(H,26,31).
What are the key properties of N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide?
N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide has a molecular weight of 551.68 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[6-[5-(benzenesulfonamido)-6-methoxy-3-pyridinyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]thiophen-2-yl]methyl]formamide is sourced from PubChem (CID 164618439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).