tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate

C24H35N3O2S — CID 157409077

IUPACtert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
SMILESCCC1CCc2c(sc3ncnc(NC4CCC(CC(=O)OC(C)(C)C)CC4)c23)C1
InChIInChI=1S/C24H35N3O2S/c1-5-15-8-11-18-19(12-15)30-23-21(18)22(25-14-26-23)27-17-9-6-16(7-10-17)13-20(28)29-24(2,3)4/h14-17H,5-13H2,1-4H3,(H,25,26,27)
InChIKeyGEYWRNRIMONBJK-UHFFFAOYSA-N
MW429.63 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate

tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate (PubChem CID 157409077) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
PubChem CID157409077
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC Nametert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
SMILESCCC1CCc2c(sc3ncnc(NC4CCC(CC(=O)OC(C)(C)C)CC4)c23)C1
InChIInChI=1S/C24H35N3O2S/c1-5-15-8-11-18-19(12-15)30-23-21(18)22(25-14-26-23)27-17-9-6-16(7-10-17)13-20(28)29-24(2,3)4/h14-17H,5-13H2,1-4H3,(H,25,26,27)
InChIKeyGEYWRNRIMONBJK-UHFFFAOYSA-N
XLogP5.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

lithium;alumane;tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;hydride
CID 157409076
tert-butyl N-[4-[[(3R)-3-(2-oxoethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]cyclohexyl]carbamate
CID 86695090
ethyl 2-[4-(3,4-dimethylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]acetate
CID 123356530
N-cyclododecyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44636201
(7R)-N-(1-ethylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 8566008
2-[4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetamide
CID 16582962
4-N-(4-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine
CID 123680795
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
CID 6928059
tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
CID 147698557
ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid
CID 157077354
methyl 2-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 3507517
methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 122607734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate (CID 157409077) is tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate is CCC1CCc2c(sc3ncnc(NC4CCC(CC(=O)OC(C)(C)C)CC4)c23)C1.
What is the InChIKey of tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate?
The InChIKey is GEYWRNRIMONBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-5-15-8-11-18-19(12-15)30-23-21(18)22(25-14-26-23)27-17-9-6-16(7-10-17)13-20(28)29-24(2,3)4/h14-17H,5-13H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate?
tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate has a molecular weight of 429.63 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]acetate is sourced from PubChem (CID 157409077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).