5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H20N4O2S3 — CID 55535753

IUPAC5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CSc4ccc(C(=O)N5CCCC5)cn4)[nH]c(=O)c23)s1
InChIInChI=1S/C22H20N4O2S3/c1-13-4-6-16(31-13)15-11-30-21-19(15)20(27)24-17(25-21)12-29-18-7-5-14(10-23-18)22(28)26-8-2-3-9-26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,24,25,27)
InChIKeyVYABHTZOZNAGSA-UHFFFAOYSA-N
MW468.63 g/mol
LogP4.94
Rot. Bonds5

About 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55535753) has the molecular formula C22H20N4O2S3 and a molecular weight of 468.63 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55535753
Molecular FormulaC22H20N4O2S3
Molecular Weight468.63 g/mol
Exact Mass468.07
IUPAC Name5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CSc4ccc(C(=O)N5CCCC5)cn4)[nH]c(=O)c23)s1
InChIInChI=1S/C22H20N4O2S3/c1-13-4-6-16(31-13)15-11-30-21-19(15)20(27)24-17(25-21)12-29-18-7-5-14(10-23-18)22(28)26-8-2-3-9-26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,24,25,27)
InChIKeyVYABHTZOZNAGSA-UHFFFAOYSA-N
XLogP4.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784587
2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784528
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
5-(5-methylthiophen-2-yl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24559064
methyl-[[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8784724
[6-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 38081729
5-(5-methylthiophen-2-yl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 60528151
5-(5-methylthiophen-2-yl)-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784675
2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784534
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 33336039
6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 24630087
2-[[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39963991

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 55535753) is 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CSc4ccc(C(=O)N5CCCC5)cn4)[nH]c(=O)c23)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VYABHTZOZNAGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S3/c1-13-4-6-16(31-13)15-11-30-21-19(15)20(27)24-17(25-21)12-29-18-7-5-14(10-23-18)22(28)26-8-2-3-9-26/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,24,25,27).
What are the key properties of 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 468.63 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55535753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).