N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide

C26H23N7O4S3 — CID 146269130

IUPACN-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1
InChIInChI=1S/C26H23N7O4S3/c1-40(36,37)32-19-9-5-8-18(14-19)20-15-38-25(29-20)30-21(34)16-39-26-31-23-22(27-11-12-28-23)24(35)33(26)13-10-17-6-3-2-4-7-17/h2-9,11-12,14-15,32H,10,13,16H2,1H3,(H,29,30,34)
InChIKeyZQUVBPXCXCKORU-UHFFFAOYSA-N
MW593.72 g/mol
LogP3.65
Rot. Bonds10

About N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide

N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide (PubChem CID 146269130) has the molecular formula C26H23N7O4S3 and a molecular weight of 593.72 g/mol. Its IUPAC name is N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
PubChem CID146269130
Molecular FormulaC26H23N7O4S3
Molecular Weight593.72 g/mol
Exact Mass593.10
IUPAC NameN-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1
InChIInChI=1S/C26H23N7O4S3/c1-40(36,37)32-19-9-5-8-18(14-19)20-15-38-25(29-20)30-21(34)16-39-26-31-23-22(27-11-12-28-23)24(35)33(26)13-10-17-6-3-2-4-7-17/h2-9,11-12,14-15,32H,10,13,16H2,1H3,(H,29,30,34)
InChIKeyZQUVBPXCXCKORU-UHFFFAOYSA-N
XLogP3.65
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide (CID 146269130) is N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide is CS(=O)(=O)Nc1cccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)c1.
What is the InChIKey of N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
The InChIKey is ZQUVBPXCXCKORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O4S3/c1-40(36,37)32-19-9-5-8-18(14-19)20-15-38-25(29-20)30-21(34)16-39-26-31-23-22(27-11-12-28-23)24(35)33(26)13-10-17-6-3-2-4-7-17/h2-9,11-12,14-15,32H,10,13,16H2,1H3,(H,29,30,34).
What are the key properties of N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide?
N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide has a molecular weight of 593.72 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide is sourced from PubChem (CID 146269130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).