7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H27N3OS — CID 21010566

IUPAC7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc2sc3c(c12)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H27N3OS/c1-5-26-17-9-7-6-8-16(17)25-20-19-15-11-10-14(22(2,3)4)12-18(15)27-21(19)24-13-23-20/h6-9,13-14H,5,10-12H2,1-4H3,(H,23,24,25)
InChIKeyJJSLQKQYTHMESN-UHFFFAOYSA-N
MW381.55 g/mol
LogP5.98
Rot. Bonds4

About 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 21010566) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID21010566
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccccc1Nc1ncnc2sc3c(c12)CCC(C(C)(C)C)C3
InChIInChI=1S/C22H27N3OS/c1-5-26-17-9-7-6-8-16(17)25-20-19-15-11-10-14(22(2,3)4)12-18(15)27-21(19)24-13-23-20/h6-9,13-14H,5,10-12H2,1-4H3,(H,23,24,25)
InChIKeyJJSLQKQYTHMESN-UHFFFAOYSA-N
XLogP5.98
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine 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

N-(2-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010544
7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010129
7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21009685
7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21012229
2-[(13-tert-butyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3193234
2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21010894
[4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate
CID 21012087
7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 110659945
N-(2-ethoxyphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1074019
2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N,N-diethylacetamide
CID 3189348
N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 3655836
(7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 118095987

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 21010566) is 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCOc1ccccc1Nc1ncnc2sc3c(c12)CCC(C(C)(C)C)C3.
What is the InChIKey of 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JJSLQKQYTHMESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-5-26-17-9-7-6-8-16(17)25-20-19-15-11-10-14(22(2,3)4)12-18(15)27-21(19)24-13-23-20/h6-9,13-14H,5,10-12H2,1-4H3,(H,23,24,25).
What are the key properties of 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 381.55 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).