N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine

C26H26Cl2N2O2S2 — CID 167232819

IUPACN-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine
SMILESCNCC1OC(CNCC2OCCc3sc4c(Cl)cccc4c32)Cc2sc3ccc(Cl)cc3c21
InChIInChI=1S/C26H26Cl2N2O2S2/c1-29-12-20-25-17-9-14(27)5-6-21(17)33-23(25)10-15(32-20)11-30-13-19-24-16-3-2-4-18(28)26(16)34-22(24)7-8-31-19/h2-6,9,15,19-20,29-30H,7-8,10-13H2,1H3
InChIKeyCINMWNBMHFQCIM-UHFFFAOYSA-N
MW533.55 g/mol
LogP6.53
Rot. Bonds6

About N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine

N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine (PubChem CID 167232819) has the molecular formula C26H26Cl2N2O2S2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine
PubChem CID167232819
Molecular FormulaC26H26Cl2N2O2S2
Molecular Weight533.55 g/mol
Exact Mass532.08
IUPAC NameN-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine
SMILESCNCC1OC(CNCC2OCCc3sc4c(Cl)cccc4c32)Cc2sc3ccc(Cl)cc3c21
InChIInChI=1S/C26H26Cl2N2O2S2/c1-29-12-20-25-17-9-14(27)5-6-21(17)33-23(25)10-15(32-20)11-30-13-19-24-16-3-2-4-18(28)26(16)34-22(24)7-8-31-19/h2-6,9,15,19-20,29-30H,7-8,10-13H2,1H3
InChIKeyCINMWNBMHFQCIM-UHFFFAOYSA-N
XLogP6.53
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine (CID 167232819) is N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine is CNCC1OC(CNCC2OCCc3sc4c(Cl)cccc4c32)Cc2sc3ccc(Cl)cc3c21.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine?
The InChIKey is CINMWNBMHFQCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2S2/c1-29-12-20-25-17-9-14(27)5-6-21(17)33-23(25)10-15(32-20)11-30-13-19-24-16-3-2-4-18(28)26(16)34-22(24)7-8-31-19/h2-6,9,15,19-20,29-30H,7-8,10-13H2,1H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine?
N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine has a molecular weight of 533.55 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-1-yl)methyl]-1-[8-chloro-1-(methylaminomethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyran-3-yl]methanamine is sourced from PubChem (CID 167232819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).