2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid

C16H21N3O2S2 — CID 3707540

IUPAC2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC(C)(C)C1CCc2c(sc3nc(SCC(=O)O)nc(N)c23)C1
InChIInChI=1S/C16H21N3O2S2/c1-16(2,3)8-4-5-9-10(6-8)23-14-12(9)13(17)18-15(19-14)22-7-11(20)21/h8H,4-7H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyPQDXZFSCGCGOFN-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.60
Rot. Bonds3

About 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid

2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 3707540) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID3707540
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCC(C)(C)C1CCc2c(sc3nc(SCC(=O)O)nc(N)c23)C1
InChIInChI=1S/C16H21N3O2S2/c1-16(2,3)8-4-5-9-10(6-8)23-14-12(9)13(17)18-15(19-14)22-7-11(20)21/h8H,4-7H2,1-3H3,(H,20,21)(H2,17,18,19)
InChIKeyPQDXZFSCGCGOFN-UHFFFAOYSA-N
XLogP3.60
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid with MolForge

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Related Compounds

2-((5-(4-Methylphenyl)thieno(2,3-d)pyrimidin-4-yl)thio)acetic acid
CID 744736
2-((5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)thio)acetic acid
CID 746456
2-[(2-Cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1435159
5,6,7,8,9,10,11,12,13,14-Decahydro-15-thia-1,3-diaza-cyclododeca[a]indene-2,4-diamine
CID 456251
2-(2-Oxo-2-ethoxyethylthio)-4-amino-5,6-butanothieno[2,3-d]pyrimidine
CID 658081
Ethyl 2-(4-amino-5,6-dimethylthiopheno[2,3-d]pyrimidin-2-ylthio)acetate
CID 704281
(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-acetic acid
CID 716402
2-(6-Ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
CID 117770830
2-((Trimethylthieno(2,3-d)pyrimidin-4-yl)sulfanyl)acetic acid
CID 969868
Methyl [(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 658260
Methyl 2-((4-amino-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)thio)acetate
CID 1899935
2-(Methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylamine
CID 2270285

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid (CID 3707540) is 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid is CC(C)(C)C1CCc2c(sc3nc(SCC(=O)O)nc(N)c23)C1.
What is the InChIKey of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is PQDXZFSCGCGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-16(2,3)8-4-5-9-10(6-8)23-14-12(9)13(17)18-15(19-14)22-7-11(20)21/h8H,4-7H2,1-3H3,(H,20,21)(H2,17,18,19).
What are the key properties of 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 351.50 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 3707540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).