2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid

C15H19N3O2S — CID 122052059

IUPAC2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
SMILESCc1nc(N(C)CC(=O)O)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C15H19N3O2S/c1-8-4-5-10-11(6-8)21-15-13(10)14(16-9(2)17-15)18(3)7-12(19)20/h8H,4-7H2,1-3H3,(H,19,20)
InChIKeyIGUHAPINTBFAHD-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.65
Rot. Bonds3

About 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid

2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid (PubChem CID 122052059) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
PubChem CID122052059
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
SMILESCc1nc(N(C)CC(=O)O)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C15H19N3O2S/c1-8-4-5-10-11(6-8)21-15-13(10)14(16-9(2)17-15)18(3)7-12(19)20/h8H,4-7H2,1-3H3,(H,19,20)
InChIKeyIGUHAPINTBFAHD-UHFFFAOYSA-N
XLogP2.65
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol
CID 82022314
N,N-dimethyl-2-[methyl-[(7S)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9109933
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
2-[[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1429619
N-cyclopropyl-2-[methyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 41012845
2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
CID 122064970
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058943
2-[[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1429578
(2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 6598775
N,N-dimethyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8783893

Frequently Asked Questions

What is the IUPAC name of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid (CID 122052059) is 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid is Cc1nc(N(C)CC(=O)O)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid?
The InChIKey is IGUHAPINTBFAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-8-4-5-10-11(6-8)21-15-13(10)14(16-9(2)17-15)18(3)7-12(19)20/h8H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid?
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid is sourced from PubChem (CID 122052059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).