N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

C30H25N3O4S2 — CID 2243055

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-c2csc3nc(SCCC(=O)NCc4ccc5c(c4)OCO5)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C30H25N3O4S2/c1-19-7-10-21(11-8-19)23-17-39-28-27(23)29(35)33(22-5-3-2-4-6-22)30(32-28)38-14-13-26(34)31-16-20-9-12-24-25(15-20)37-18-36-24/h2-12,15,17H,13-14,16,18H2,1H3,(H,31,34)
InChIKeyZCJXWDJTOGPQSP-UHFFFAOYSA-N
MW555.68 g/mol
LogP5.95
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 2243055) has the molecular formula C30H25N3O4S2 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
PubChem CID2243055
Molecular FormulaC30H25N3O4S2
Molecular Weight555.68 g/mol
Exact Mass555.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1ccc(-c2csc3nc(SCCC(=O)NCc4ccc5c(c4)OCO5)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C30H25N3O4S2/c1-19-7-10-21(11-8-19)23-17-39-28-27(23)29(35)33(22-5-3-2-4-6-22)30(32-28)38-14-13-26(34)31-16-20-9-12-24-25(15-20)37-18-36-24/h2-12,15,17H,13-14,16,18H2,1H3,(H,31,34)
InChIKeyZCJXWDJTOGPQSP-UHFFFAOYSA-N
XLogP5.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17047198
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 982618
N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744054
N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide
CID 1309128
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
2-(naphthalen-1-ylmethylsulfanyl)-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2132856
5-(4-chlorophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 2382663
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736270
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 2243055) is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is Cc1ccc(-c2csc3nc(SCCC(=O)NCc4ccc5c(c4)OCO5)n(-c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is ZCJXWDJTOGPQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S2/c1-19-7-10-21(11-8-19)23-17-39-28-27(23)29(35)33(22-5-3-2-4-6-22)30(32-28)38-14-13-26(34)31-16-20-9-12-24-25(15-20)37-18-36-24/h2-12,15,17H,13-14,16,18H2,1H3,(H,31,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 555.68 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2243055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).