4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine

C46H38N2O2S2 — CID 139539847

IUPAC4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine
SMILESCCCc1c(N)sc2cccc(-c3ccc4c(c3)Oc3ccccc3C43C4=CC=CCC4OC4=C3CCC(C3=CCCc5sc6[nH]ccc6c53)=C4)c12
InChIInChI=1S/C46H38N2O2S2/c1-2-9-30-42-28(10-7-16-40(42)51-44(30)47)26-18-20-34-38(24-26)49-36-14-5-3-12-32(36)46(34)33-13-4-6-15-37(33)50-39-25-27(19-21-35(39)46)29-11-8-17-41-43(29)31-22-23-48-45(31)52-41/h3-7,10-14,16,18,20,22-25,37,48H,2,8-9,15,17,19,21,47H2,1H3
InChIKeyFFUBHJONHPHVKY-UHFFFAOYSA-N
MW714.96 g/mol
LogP12.33
Rot. Bonds4

About 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine

4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine (PubChem CID 139539847) has the molecular formula C46H38N2O2S2 and a molecular weight of 714.96 g/mol. Its IUPAC name is 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine.

Molecular Properties

Compound Name4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine
PubChem CID139539847
Molecular FormulaC46H38N2O2S2
Molecular Weight714.96 g/mol
Exact Mass714.24
IUPAC Name4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine
SMILESCCCc1c(N)sc2cccc(-c3ccc4c(c3)Oc3ccccc3C43C4=CC=CCC4OC4=C3CCC(C3=CCCc5sc6[nH]ccc6c53)=C4)c12
InChIInChI=1S/C46H38N2O2S2/c1-2-9-30-42-28(10-7-16-40(42)51-44(30)47)26-18-20-34-38(24-26)49-36-14-5-3-12-32(36)46(34)33-13-4-6-15-37(33)50-39-25-27(19-21-35(39)46)29-11-8-17-41-43(29)31-22-23-48-45(31)52-41/h3-7,10-14,16,18,20,22-25,37,48H,2,8-9,15,17,19,21,47H2,1H3
InChIKeyFFUBHJONHPHVKY-UHFFFAOYSA-N
XLogP12.33
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine?
The IUPAC name of 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine (CID 139539847) is 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine.
What is the SMILES notation for 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine?
The canonical SMILES for 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine is CCCc1c(N)sc2cccc(-c3ccc4c(c3)Oc3ccccc3C43C4=CC=CCC4OC4=C3CCC(C3=CCCc5sc6[nH]ccc6c53)=C4)c12.
What is the InChIKey of 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine?
The InChIKey is FFUBHJONHPHVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O2S2/c1-2-9-30-42-28(10-7-16-40(42)51-44(30)47)26-18-20-34-38(24-26)49-36-14-5-3-12-32(36)46(34)33-13-4-6-15-37(33)50-39-25-27(19-21-35(39)46)29-11-8-17-41-43(29)31-22-23-48-45(31)52-41/h3-7,10-14,16,18,20,22-25,37,48H,2,8-9,15,17,19,21,47H2,1H3.
What are the key properties of 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine?
4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine has a molecular weight of 714.96 g/mol, XLogP of 12.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,6-dihydro-3H-[1]benzothiolo[2,3-b]pyrrol-8-yl)spiro[1,2,5,10a-tetrahydroxanthene-9,9'-xanthene]-3'-yl]-3-propyl-1-benzothiophen-2-amine is sourced from PubChem (CID 139539847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).