N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide

C20H23N5O3S3 — CID 135415429

IUPACN,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc3ccsc3c(=O)[nH]1)n2CC
InChIInChI=1S/C20H23N5O3S3/c1-4-24(5-2)31(27,28)13-7-8-16-15(11-13)22-20(25(16)6-3)30-12-17-21-14-9-10-29-18(14)19(26)23-17/h7-11H,4-6,12H2,1-3H3,(H,21,23,26)
InChIKeyZLNOUYPAJKOEHH-UHFFFAOYSA-N
MW477.64 g/mol
LogP3.68
Rot. Bonds8

About N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide

N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 135415429) has the molecular formula C20H23N5O3S3 and a molecular weight of 477.64 g/mol. Its IUPAC name is N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID135415429
Molecular FormulaC20H23N5O3S3
Molecular Weight477.64 g/mol
Exact Mass477.10
IUPAC NameN,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc3ccsc3c(=O)[nH]1)n2CC
InChIInChI=1S/C20H23N5O3S3/c1-4-24(5-2)31(27,28)13-7-8-16-15(11-13)22-20(25(16)6-3)30-12-17-21-14-9-10-29-18(14)19(26)23-17/h7-11H,4-6,12H2,1-3H3,(H,21,23,26)
InChIKeyZLNOUYPAJKOEHH-UHFFFAOYSA-N
XLogP3.68
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide (CID 135415429) is N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc3ccsc3c(=O)[nH]1)n2CC.
What is the InChIKey of N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is ZLNOUYPAJKOEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S3/c1-4-24(5-2)31(27,28)13-7-8-16-15(11-13)22-20(25(16)6-3)30-12-17-21-14-9-10-29-18(14)19(26)23-17/h7-11H,4-6,12H2,1-3H3,(H,21,23,26).
What are the key properties of N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide?
N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 477.64 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-triethyl-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 135415429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).