[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate

C17H21N3O2S — CID 118129690

IUPAC[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H21N3O2S/c1-10(21)22-9-14-18-16(20(2)11-7-8-11)15-12-5-3-4-6-13(12)23-17(15)19-14/h11H,3-9H2,1-2H3
InChIKeySDTPXKXHGZAHKK-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.23
Rot. Bonds4

About [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate

[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate (PubChem CID 118129690) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate
PubChem CID118129690
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H21N3O2S/c1-10(21)22-9-14-18-16(20(2)11-7-8-11)15-12-5-3-4-6-13(12)23-17(15)19-14/h11H,3-9H2,1-2H3
InChIKeySDTPXKXHGZAHKK-UHFFFAOYSA-N
XLogP3.23
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate 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

2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 71667336
N-[(3Z,5Z)-3-aminoocta-3,5-dienyl]-2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetamide
CID 130241645
2-chloro-N-cyclohexyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82065570
N-cyclohexyl-N,10-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4226095
1-(4-acetylpiperazin-1-yl)-2-[4-[1-bicyclo[1.1.0]butanyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethanone
CID 130241945
2-[4-[butyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[4-[ethyl(2-methoxyethyl)amino]piperidin-1-yl]ethanone
CID 130241388
methyl 2-[4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 4639504
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-carbamoylbenzoate
CID 27922917
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenoxy)propanoate
CID 24530635
2-[cyclohexyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 10663370
(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 35433087
N-[5-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
CID 30389462

Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate?
The IUPAC name of [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate (CID 118129690) is [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate.
What is the SMILES notation for [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate?
The canonical SMILES for [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate is CC(=O)OCc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate?
The InChIKey is SDTPXKXHGZAHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-10(21)22-9-14-18-16(20(2)11-7-8-11)15-12-5-3-4-6-13(12)23-17(15)19-14/h11H,3-9H2,1-2H3.
What are the key properties of [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate?
[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate has a molecular weight of 331.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl acetate is sourced from PubChem (CID 118129690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).