3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

C16H19N3O2S — CID 56918490

IUPAC3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCC1C=CCN1C(=O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C16H19N3O2S/c1-2-3-5-12-6-4-8-19(12)14(20)10-18-11-17-13-7-9-22-15(13)16(18)21/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3
InChIKeyIKOGZSOZTGDVOY-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.42
Rot. Bonds5

About 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one

3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 56918490) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID56918490
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCC1C=CCN1C(=O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C16H19N3O2S/c1-2-3-5-12-6-4-8-19(12)14(20)10-18-11-17-13-7-9-22-15(13)16(18)21/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3
InChIKeyIKOGZSOZTGDVOY-UHFFFAOYSA-N
XLogP2.42
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate
CID 54940897
3-hexylthieno[3,2-d]pyrimidin-4-one
CID 115582354
3-nonylthieno[3,2-d]pyrimidin-4-one
CID 115582352
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 30090006
3-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-d]pyrimidin-4-one
CID 51280170
1-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]piperidine-4-carboxamide
CID 30090161
N-cyclopropyl-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 33277929
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 41036645
3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid
CID 77005789
3-[2-oxo-2-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethyl]thieno[3,2-d]pyrimidin-4-one
CID 118786758
3-(2-oxo-3-phenylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 62023205
3-[2-[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 99982099

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one (CID 56918490) is 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is CCCCC1C=CCN1C(=O)Cn1cnc2ccsc2c1=O.
What is the InChIKey of 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IKOGZSOZTGDVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-3-5-12-6-4-8-19(12)14(20)10-18-11-17-13-7-9-22-15(13)16(18)21/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3.
What are the key properties of 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one?
3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 56918490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).