2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C24H26N4O2S3 — CID 24685154

IUPAC2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1cccc1C1CCCCCN1C(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C24H26N4O2S3/c1-27-10-5-8-17(27)18-7-3-2-4-11-28(18)21(29)15-31-14-20-25-23(30)22-16(13-33-24(22)26-20)19-9-6-12-32-19/h5-6,8-10,12-13,18H,2-4,7,11,14-15H2,1H3,(H,25,26,30)
InChIKeyDTUWHEVWRXQWAN-UHFFFAOYSA-N
MW498.70 g/mol
LogP5.43
Rot. Bonds6

About 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24685154) has the molecular formula C24H26N4O2S3 and a molecular weight of 498.70 g/mol. Its IUPAC name is 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24685154
Molecular FormulaC24H26N4O2S3
Molecular Weight498.70 g/mol
Exact Mass498.12
IUPAC Name2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCn1cccc1C1CCCCCN1C(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C24H26N4O2S3/c1-27-10-5-8-17(27)18-7-3-2-4-11-28(18)21(29)15-31-14-20-25-23(30)22-16(13-33-24(22)26-20)19-9-6-12-32-19/h5-6,8-10,12-13,18H,2-4,7,11,14-15H2,1H3,(H,25,26,30)
InChIKeyDTUWHEVWRXQWAN-UHFFFAOYSA-N
XLogP5.43
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

10-[[3-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24653750
N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenylacetamide
CID 24654386
2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897
N-benzyl-N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24658759
N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24659184
2-[(1S)-1-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11923667
2-[[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26007017
N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24654491
2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118730
2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide
CID 24654378
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 24654883
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 30659426

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 24685154) is 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is Cn1cccc1C1CCCCCN1C(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DTUWHEVWRXQWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S3/c1-27-10-5-8-17(27)18-7-3-2-4-11-28(18)21(29)15-31-14-20-25-23(30)22-16(13-33-24(22)26-20)19-9-6-12-32-19/h5-6,8-10,12-13,18H,2-4,7,11,14-15H2,1H3,(H,25,26,30).
What are the key properties of 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 498.70 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]sulfanylmethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24685154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).