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

C20H21N3O2S — CID 5048252

IUPACmethyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
SMILESCOC(=O)CNc1nc(Cc2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H21N3O2S/c1-25-17(24)12-21-19-18-14-9-5-6-10-15(14)26-20(18)23-16(22-19)11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,22,23)
InChIKeyBARHGKWWNUHKKB-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.75
Rot. Bonds5

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

methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate (PubChem CID 5048252) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
PubChem CID5048252
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Namemethyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
SMILESCOC(=O)CNc1nc(Cc2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H21N3O2S/c1-25-17(24)12-21-19-18-14-9-5-6-10-15(14)26-20(18)23-16(22-19)11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,22,23)
InChIKeyBARHGKWWNUHKKB-UHFFFAOYSA-N
XLogP3.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

10-benzyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965930
2-benzyl-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965764
2-[[4-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid
CID 23497404
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
10-benzyl-N-(3-ethoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965937
2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 3757037
2-[(10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-4-methylsulfanylbutanoic acid
CID 91966024
10-benzyl-N-[(2-chlorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965954
1-N-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 91965766
3-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 91965762
methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
CID 18378934
2-benzyl-N-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate?
The IUPAC name of methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate (CID 5048252) is methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate?
The canonical SMILES for methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate is COC(=O)CNc1nc(Cc2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate?
The InChIKey is BARHGKWWNUHKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-25-17(24)12-21-19-18-14-9-5-6-10-15(14)26-20(18)23-16(22-19)11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3,(H,21,22,23).
What are the key properties of methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate?
methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate has a molecular weight of 367.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate is sourced from PubChem (CID 5048252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).