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

C44H55Cl3N8O4S2 — CID 157468167

IUPAC1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride
SMILESCC(=O)c1ccc2sc3ncnc(Cl)c3c2c1.CC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Cl.Cl.NC1CCC(N2CCOCC2)CC1
InChIInChI=1S/C22H26N4O2S.C12H7ClN2OS.C10H20N2O.2ClH/c1-14(27)15-2-7-19-18(12-15)20-21(23-13-24-22(20)29-19)25-16-3-5-17(6-4-16)26-8-10-28-11-9-26;1-6(16)7-2-3-9-8(4-7)10-11(13)14-5-15-12(10)17-9;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;/h2,7,12-13,16-17H,3-6,8-11H2,1H3,(H,23,24,25);2-5H,1H3;9-10H,1-8,11H2;2*1H
InChIKeyUZYYEBKARZSZCI-UHFFFAOYSA-N
MW930.47 g/mol
LogP9.23
Rot. Bonds6

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

1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride (PubChem CID 157468167) has the molecular formula C44H55Cl3N8O4S2 and a molecular weight of 930.47 g/mol. Its IUPAC name is 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride
PubChem CID157468167
Molecular FormulaC44H55Cl3N8O4S2
Molecular Weight930.47 g/mol
Exact Mass928.29
IUPAC Name1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride
SMILESCC(=O)c1ccc2sc3ncnc(Cl)c3c2c1.CC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Cl.Cl.NC1CCC(N2CCOCC2)CC1
InChIInChI=1S/C22H26N4O2S.C12H7ClN2OS.C10H20N2O.2ClH/c1-14(27)15-2-7-19-18(12-15)20-21(23-13-24-22(20)29-19)25-16-3-5-17(6-4-16)26-8-10-28-11-9-26;1-6(16)7-2-3-9-8(4-7)10-11(13)14-5-15-12(10)17-9;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;/h2,7,12-13,16-17H,3-6,8-11H2,1H3,(H,23,24,25);2-5H,1H3;9-10H,1-8,11H2;2*1H
InChIKeyUZYYEBKARZSZCI-UHFFFAOYSA-N
XLogP9.23
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.47
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride?
The IUPAC name of 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride (CID 157468167) is 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride is CC(=O)c1ccc2sc3ncnc(Cl)c3c2c1.CC(=O)c1ccc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Cl.Cl.NC1CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride?
The InChIKey is UZYYEBKARZSZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S.C12H7ClN2OS.C10H20N2O.2ClH/c1-14(27)15-2-7-19-18(12-15)20-21(23-13-24-22(20)29-19)25-16-3-5-17(6-4-16)26-8-10-28-11-9-26;1-6(16)7-2-3-9-8(4-7)10-11(13)14-5-15-12(10)17-9;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;/h2,7,12-13,16-17H,3-6,8-11H2,1H3,(H,23,24,25);2-5H,1H3;9-10H,1-8,11H2;2*1H.
What are the key properties of 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride?
1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride has a molecular weight of 930.47 g/mol, XLogP of 9.23, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;4-morpholin-4-ylcyclohexan-1-amine;1-[4-[(4-morpholin-4-ylcyclohexyl)amino]-[1]benzothiolo[2,3-d]pyrimidin-6-yl]ethanone;dihydrochloride is sourced from PubChem (CID 157468167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).