2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

C22H18N4O2S3 — CID 24558384

IUPAC2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4cc(=O)n5c6c(sc5n4)CCCC6)c(=O)c23)s1
InChIInChI=1S/C22H18N4O2S3/c1-12-6-7-16(30-12)14-10-29-20-19(14)21(28)25(11-23-20)9-13-8-18(27)26-15-4-2-3-5-17(15)31-22(26)24-13/h6-8,10-11H,2-5,9H2,1H3
InChIKeyUZFCIOYWJBACLT-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.49
Rot. Bonds3

About 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 24558384) has the molecular formula C22H18N4O2S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID24558384
Molecular FormulaC22H18N4O2S3
Molecular Weight466.61 g/mol
Exact Mass466.06
IUPAC Name2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4cc(=O)n5c6c(sc5n4)CCCC6)c(=O)c23)s1
InChIInChI=1S/C22H18N4O2S3/c1-12-6-7-16(30-12)14-10-29-20-19(14)21(28)25(11-23-20)9-13-8-18(27)26-15-4-2-3-5-17(15)31-22(26)24-13/h6-8,10-11H,2-5,9H2,1H3
InChIKeyUZFCIOYWJBACLT-UHFFFAOYSA-N
XLogP4.49
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646514
3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24576659
N-[(2R)-3-methylbutan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 8782371
3-(3,3-dimethyl-2-oxobutyl)-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646356
4-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-N-phenylbenzamide
CID 24578025
N-methyl-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 8782327
2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 7646414
3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 8782381
N-[(4-methoxyphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 17434090
N-[(2S)-1-methoxypropan-2-yl]-2-[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7646454
3-[2-(4-fluorophenoxy)ethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 7646478
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 40898682

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 24558384) is 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is Cc1ccc(-c2csc3ncn(Cc4cc(=O)n5c6c(sc5n4)CCCC6)c(=O)c23)s1.
What is the InChIKey of 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is UZFCIOYWJBACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S3/c1-12-6-7-16(30-12)14-10-29-20-19(14)21(28)25(11-23-20)9-13-8-18(27)26-15-4-2-3-5-17(15)31-22(26)24-13/h6-8,10-11H,2-5,9H2,1H3.
What are the key properties of 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 466.61 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-methylthiophen-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 24558384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).