N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine

C59H61N7O2S2 — CID 159684639

IUPACN'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine
SMILESNCCCc1cccc(-c2ccc3c(c2)-c2cc(-c4cccc(CCCN)c4)ccc2S3(=O)=O)c1.NCCNCc1cccc(-c2ccc3sc4ccc(-c5cncc(CNCCN)c5)cc4c3c2)c1
InChIInChI=1S/C30H30N2O2S.C29H31N5S/c31-15-3-7-21-5-1-9-23(17-21)25-11-13-29-27(19-25)28-20-26(12-14-30(28)35(29,33)34)24-10-2-6-22(18-24)8-4-16-32;30-8-10-32-16-20-2-1-3-22(12-20)23-4-6-28-26(14-23)27-15-24(5-7-29(27)35-28)25-13-21(18-34-19-25)17-33-11-9-31/h1-2,5-6,9-14,17-20H,3-4,7-8,15-16,31-32H2;1-7,12-15,18-19,32-33H,8-11,16-17,30-31H2
InChIKeyMVQCNPWXVXPDHP-UHFFFAOYSA-N
MW964.32 g/mol
LogP10.50
Rot. Bonds18

About N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine

N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine (PubChem CID 159684639) has the molecular formula C59H61N7O2S2 and a molecular weight of 964.32 g/mol. Its IUPAC name is N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine.

Molecular Properties

Compound NameN'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine
PubChem CID159684639
Molecular FormulaC59H61N7O2S2
Molecular Weight964.32 g/mol
Exact Mass963.43
IUPAC NameN'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine
SMILESNCCCc1cccc(-c2ccc3c(c2)-c2cc(-c4cccc(CCCN)c4)ccc2S3(=O)=O)c1.NCCNCc1cccc(-c2ccc3sc4ccc(-c5cncc(CNCCN)c5)cc4c3c2)c1
InChIInChI=1S/C30H30N2O2S.C29H31N5S/c31-15-3-7-21-5-1-9-23(17-21)25-11-13-29-27(19-25)28-20-26(12-14-30(28)35(29,33)34)24-10-2-6-22(18-24)8-4-16-32;30-8-10-32-16-20-2-1-3-22(12-20)23-4-6-28-26(14-23)27-15-24(5-7-29(27)35-28)25-13-21(18-34-19-25)17-33-11-9-31/h1-2,5-6,9-14,17-20H,3-4,7-8,15-16,31-32H2;1-7,12-15,18-19,32-33H,8-11,16-17,30-31H2
InChIKeyMVQCNPWXVXPDHP-UHFFFAOYSA-N
XLogP10.50
TPSA175.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.32
LogP ≤ 510.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine?
The IUPAC name of N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine (CID 159684639) is N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine.
What is the SMILES notation for N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine?
The canonical SMILES for N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine is NCCCc1cccc(-c2ccc3c(c2)-c2cc(-c4cccc(CCCN)c4)ccc2S3(=O)=O)c1.NCCNCc1cccc(-c2ccc3sc4ccc(-c5cncc(CNCCN)c5)cc4c3c2)c1.
What is the InChIKey of N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine?
The InChIKey is MVQCNPWXVXPDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2S.C29H31N5S/c31-15-3-7-21-5-1-9-23(17-21)25-11-13-29-27(19-25)28-20-26(12-14-30(28)35(29,33)34)24-10-2-6-22(18-24)8-4-16-32;30-8-10-32-16-20-2-1-3-22(12-20)23-4-6-28-26(14-23)27-15-24(5-7-29(27)35-28)25-13-21(18-34-19-25)17-33-11-9-31/h1-2,5-6,9-14,17-20H,3-4,7-8,15-16,31-32H2;1-7,12-15,18-19,32-33H,8-11,16-17,30-31H2.
What are the key properties of N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine?
N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine has a molecular weight of 964.32 g/mol, XLogP of 10.50, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[8-[5-[(2-aminoethylamino)methyl]-3-pyridinyl]dibenzothiophen-2-yl]phenyl]methyl]ethane-1,2-diamine;3-[3-[8-[3-(3-aminopropyl)phenyl]-5,5-dioxodibenzothiophen-2-yl]phenyl]propan-1-amine is sourced from PubChem (CID 159684639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).