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

C16H23N3OS — CID 82022314

IUPAC2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol
SMILESCCN(CCO)c1nc(C)nc2sc3c(c12)CCC(C)C3
InChIInChI=1S/C16H23N3OS/c1-4-19(7-8-20)15-14-12-6-5-10(2)9-13(12)21-16(14)18-11(3)17-15/h10,20H,4-9H2,1-3H3
InChIKeyPLWJEXLUQATIMF-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.94
Rot. Bonds4

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

2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol (PubChem CID 82022314) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol.

Molecular Properties

Compound Name2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol
PubChem CID82022314
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol
SMILESCCN(CCO)c1nc(C)nc2sc3c(c12)CCC(C)C3
InChIInChI=1S/C16H23N3OS/c1-4-19(7-8-20)15-14-12-6-5-10(2)9-13(12)21-16(14)18-11(3)17-15/h10,20H,4-9H2,1-3H3
InChIKeyPLWJEXLUQATIMF-UHFFFAOYSA-N
XLogP2.94
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.94
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)-ethylamino]ethanol 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)-methylamino]acetic acid
CID 122052059
2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 42803144
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
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
(13R)-4,7,13-trimethyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2038015
(7R)-2,7-dimethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2580256
(7R)-N-cyclohexyl-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 829628
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
N-ethyl-2-[ethyl-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9337729
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-2-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 167851043
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775

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)-ethylamino]ethanol?
The IUPAC name of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol (CID 82022314) is 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol.
What is the SMILES notation for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol?
The canonical SMILES for 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol is CCN(CCO)c1nc(C)nc2sc3c(c12)CCC(C)C3.
What is the InChIKey of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol?
The InChIKey is PLWJEXLUQATIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-19(7-8-20)15-14-12-6-5-10(2)9-13(12)21-16(14)18-11(3)17-15/h10,20H,4-9H2,1-3H3.
What are the key properties of 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol?
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol has a molecular weight of 305.45 g/mol, XLogP of 2.94, 4 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)-ethylamino]ethanol is sourced from PubChem (CID 82022314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).