N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C25H25N3O4S2 — CID 45499345

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1OC
InChIInChI=1S/C25H25N3O4S2/c1-28-24(30)23-22(18(14-33-23)17-7-5-4-6-8-17)27-25(28)34-15-21(29)26-12-11-16-9-10-19(31-2)20(13-16)32-3/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,29)
InChIKeyCIIPSAFRKICANA-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.13
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 45499345) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID45499345
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1OC
InChIInChI=1S/C25H25N3O4S2/c1-28-24(30)23-22(18(14-33-23)17-7-5-4-6-8-17)27-25(28)34-15-21(29)26-12-11-16-9-10-19(31-2)20(13-16)32-3/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,29)
InChIKeyCIIPSAFRKICANA-UHFFFAOYSA-N
XLogP4.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336362
N-[(3-methoxyphenyl)methyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374398
2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374385
N-(2,5-dimethylphenyl)-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 45499348
N-(2,6-dimethylphenyl)-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374445
2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 45499349
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]propanamide
CID 6616232
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667389
2-(3-methyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 50828460
N-benzyl-2-(3-ethyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374568
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 43936236
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 45499345) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is CIIPSAFRKICANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-28-24(30)23-22(18(14-33-23)17-7-5-4-6-8-17)27-25(28)34-15-21(29)26-12-11-16-9-10-19(31-2)20(13-16)32-3/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 495.63 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 45499345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).