(4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

C25H29N5O3S — CID 131914258

IUPAC(4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(CCSc3ccccc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C25H29N5O3S/c31-25-19-6-4-7-21(14-19)32-12-5-10-30-15-20(27-28-30)18-33-24-17-29(16-23(24)26-25)11-13-34-22-8-2-1-3-9-22/h1-4,6-9,14-15,23-24H,5,10-13,16-18H2,(H,26,31)/t23-,24-/m0/s1
InChIKeyHNRDOMMALGBAPM-ZEQRLZLVSA-N
MW479.61 g/mol
LogP2.85
Rot. Bonds4

About (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

(4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (PubChem CID 131914258) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.

Molecular Properties

Compound Name(4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
PubChem CID131914258
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
SMILESO=C1N[C@H]2CN(CCSc3ccccc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2
InChIInChI=1S/C25H29N5O3S/c31-25-19-6-4-7-21(14-19)32-12-5-10-30-15-20(27-28-30)18-33-24-17-29(16-23(24)26-25)11-13-34-22-8-2-1-3-9-22/h1-4,6-9,14-15,23-24H,5,10-13,16-18H2,(H,26,31)/t23-,24-/m0/s1
InChIKeyHNRDOMMALGBAPM-ZEQRLZLVSA-N
XLogP2.85
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The IUPAC name of (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (CID 131914258) is (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.
What is the SMILES notation for (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The canonical SMILES for (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is O=C1N[C@H]2CN(CCSc3ccccc3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2.
What is the InChIKey of (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
The InChIKey is HNRDOMMALGBAPM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H29N5O3S/c31-25-19-6-4-7-21(14-19)32-12-5-10-30-15-20(27-28-30)18-33-24-17-29(16-23(24)26-25)11-13-34-22-8-2-1-3-9-22/h1-4,6-9,14-15,23-24H,5,10-13,16-18H2,(H,26,31)/t23-,24-/m0/s1.
What are the key properties of (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?
(4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one has a molecular weight of 479.61 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-(2-phenylsulfanylethyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is sourced from PubChem (CID 131914258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).