1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride

C40H50Cl2N8O2S2 — CID 159680933

IUPAC1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride
SMILESCC(=O)c1cccc2sc3ncnc(Cl)c3c12.CC(=O)c1cccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c12.CN(C)C1CCC(N)CC1.Cl
InChIInChI=1S/C20H24N4OS.C12H7ClN2OS.C8H18N2.ClH/c1-12(25)15-5-4-6-16-17(15)18-19(21-11-22-20(18)26-16)23-13-7-9-14(10-8-13)24(2)3;1-6(16)7-3-2-4-8-9(7)10-11(13)14-5-15-12(10)17-8;1-10(2)8-5-3-7(9)4-6-8;/h4-6,11,13-14H,7-10H2,1-3H3,(H,21,22,23);2-5H,1H3;7-8H,3-6,9H2,1-2H3;1H
InChIKeyIXVGVRPDOLCJJE-UHFFFAOYSA-N
MW809.93 g/mol
LogP9.27
Rot. Bonds6

About 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride

1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride (PubChem CID 159680933) has the molecular formula C40H50Cl2N8O2S2 and a molecular weight of 809.93 g/mol. Its IUPAC name is 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride
PubChem CID159680933
Molecular FormulaC40H50Cl2N8O2S2
Molecular Weight809.93 g/mol
Exact Mass808.29
IUPAC Name1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride
SMILESCC(=O)c1cccc2sc3ncnc(Cl)c3c12.CC(=O)c1cccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c12.CN(C)C1CCC(N)CC1.Cl
InChIInChI=1S/C20H24N4OS.C12H7ClN2OS.C8H18N2.ClH/c1-12(25)15-5-4-6-16-17(15)18-19(21-11-22-20(18)26-16)23-13-7-9-14(10-8-13)24(2)3;1-6(16)7-3-2-4-8-9(7)10-11(13)14-5-15-12(10)17-8;1-10(2)8-5-3-7(9)4-6-8;/h4-6,11,13-14H,7-10H2,1-3H3,(H,21,22,23);2-5H,1H3;7-8H,3-6,9H2,1-2H3;1H
InChIKeyIXVGVRPDOLCJJE-UHFFFAOYSA-N
XLogP9.27
TPSA130.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.93
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride?
The IUPAC name of 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride (CID 159680933) is 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride.
What is the SMILES notation for 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride?
The canonical SMILES for 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride is CC(=O)c1cccc2sc3ncnc(Cl)c3c12.CC(=O)c1cccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c12.CN(C)C1CCC(N)CC1.Cl.
What is the InChIKey of 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride?
The InChIKey is IXVGVRPDOLCJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.C12H7ClN2OS.C8H18N2.ClH/c1-12(25)15-5-4-6-16-17(15)18-19(21-11-22-20(18)26-16)23-13-7-9-14(10-8-13)24(2)3;1-6(16)7-3-2-4-8-9(7)10-11(13)14-5-15-12(10)17-8;1-10(2)8-5-3-7(9)4-6-8;/h4-6,11,13-14H,7-10H2,1-3H3,(H,21,22,23);2-5H,1H3;7-8H,3-6,9H2,1-2H3;1H.
What are the key properties of 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride?
1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride has a molecular weight of 809.93 g/mol, XLogP of 9.27, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-5-yl)ethanone;1-[4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidin-5-yl]ethanone;4-N,4-N-dimethylcyclohexane-1,4-diamine;hydrochloride is sourced from PubChem (CID 159680933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).