ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride

C48H63Cl3N8O6S2 — CID 158490376

IUPACethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride
SMILESCCOC(=O)Cc1ccc2sc3ncnc(Cl)c3c2c1.CCOC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Cl.Cl.NC1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H30N4O3S.C14H11ClN2O2S.C10H20N2O.2ClH/c1-2-31-21(29)14-16-3-8-20-19(13-16)22-23(25-15-26-24(22)32-20)27-17-4-6-18(7-5-17)28-9-11-30-12-10-28;1-2-19-11(18)6-8-3-4-10-9(5-8)12-13(15)16-7-17-14(12)20-10;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;/h3,8,13,15,17-18H,2,4-7,9-12,14H2,1H3,(H,25,26,27);3-5,7H,2,6H2,1H3;9-10H,1-8,11H2;2*1H
InChIKeyHYNLCDZIGMPHGI-UHFFFAOYSA-N
MW1018.57 g/mol
LogP9.04
Rot. Bonds10

About ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride

ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride (PubChem CID 158490376) has the molecular formula C48H63Cl3N8O6S2 and a molecular weight of 1018.57 g/mol. Its IUPAC name is ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride
PubChem CID158490376
Molecular FormulaC48H63Cl3N8O6S2
Molecular Weight1018.57 g/mol
Exact Mass1016.34
IUPAC Nameethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride
SMILESCCOC(=O)Cc1ccc2sc3ncnc(Cl)c3c2c1.CCOC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Cl.Cl.NC1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H30N4O3S.C14H11ClN2O2S.C10H20N2O.2ClH/c1-2-31-21(29)14-16-3-8-20-19(13-16)22-23(25-15-26-24(22)32-20)27-17-4-6-18(7-5-17)28-9-11-30-12-10-28;1-2-19-11(18)6-8-3-4-10-9(5-8)12-13(15)16-7-17-14(12)20-10;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;/h3,8,13,15,17-18H,2,4-7,9-12,14H2,1H3,(H,25,26,27);3-5,7H,2,6H2,1H3;9-10H,1-8,11H2;2*1H
InChIKeyHYNLCDZIGMPHGI-UHFFFAOYSA-N
XLogP9.04
TPSA167.15 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.57
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 157111084
4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;deuterioethane;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methane;2,2,2-trifluoroacetic acid
CID 159853755
Ethyl 3-[[4-(morpholin-4-yl)cyclohexyl]amino]-8-thia-4,6-diazatricyclo[7.4.0.0[2,7]]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
CID 73053626
Ethyl 2-(4-(((trans)-4-morpholinocyclohexyl)amino)benzo[4,5]thieno[2,3-d]pyrimidin-6-yl)acetate
CID 73053665
Methyl 5-[4-(benzylamino)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]pentanoate;methyl 5-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)pentanoate
CID 87957776
4-[(4-Morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;hydrochloride
CID 89921127
Ethyl 2-[4-[(4-morpholin-4-ylcyclohexylidene)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate
CID 123935006
Ethane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 145701166
Ethane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride
CID 145701178
Dichloromethane;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;thionyl dichloride
CID 157095908
4-chloro-[1]benzothiolo[2,3-d]pyrimidine;4-morpholin-4-ylcyclohexan-1-amine;N-(4-morpholin-4-ylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 157124702
ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl 4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 157455506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride?
The IUPAC name of ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride (CID 158490376) is ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride.
What is the SMILES notation for ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride?
The canonical SMILES for ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride is CCOC(=O)Cc1ccc2sc3ncnc(Cl)c3c2c1.CCOC(=O)Cc1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Cl.Cl.NC1CCC(N2CCOCC2)CC1.
What is the InChIKey of ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride?
The InChIKey is HYNLCDZIGMPHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S.C14H11ClN2O2S.C10H20N2O.2ClH/c1-2-31-21(29)14-16-3-8-20-19(13-16)22-23(25-15-26-24(22)32-20)27-17-4-6-18(7-5-17)28-9-11-30-12-10-28;1-2-19-11(18)6-8-3-4-10-9(5-8)12-13(15)16-7-17-14(12)20-10;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;/h3,8,13,15,17-18H,2,4-7,9-12,14H2,1H3,(H,25,26,27);3-5,7H,2,6H2,1H3;9-10H,1-8,11H2;2*1H.
What are the key properties of ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride?
ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride has a molecular weight of 1018.57 g/mol, XLogP of 9.04, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate;ethyl 2-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetate;4-morpholin-4-ylcyclohexan-1-amine;dihydrochloride is sourced from PubChem (CID 158490376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).