7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one

C20H20N4O3S2 — CID 3549834

IUPAC7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)COC(C(C)C)C4)cc1
InChIInChI=1S/C20H20N4O3S2/c1-10(2)14-8-13-15(9-27-14)29-18-16(13)17(25)23(19-21-22-20(28)24(18)19)11-4-6-12(26-3)7-5-11/h4-7,10,14H,8-9H2,1-3H3,(H,22,28)
InChIKeyKDZGOUMGAAIQSN-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.86
Rot. Bonds3

About 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one

7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one (PubChem CID 3549834) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
PubChem CID3549834
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)COC(C(C)C)C4)cc1
InChIInChI=1S/C20H20N4O3S2/c1-10(2)14-8-13-15(9-27-14)29-18-16(13)17(25)23(19-21-22-20(28)24(18)19)11-4-6-12(26-3)7-5-11/h4-7,10,14H,8-9H2,1-3H3,(H,22,28)
InChIKeyKDZGOUMGAAIQSN-UHFFFAOYSA-N
XLogP3.86
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The IUPAC name of 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one (CID 3549834) is 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The canonical SMILES for 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one is COc1ccc(-n2c(=O)c3c4c(sc3n3c(=S)[nH]nc23)COC(C(C)C)C4)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
The InChIKey is KDZGOUMGAAIQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-10(2)14-8-13-15(9-27-14)29-18-16(13)17(25)23(19-21-22-20(28)24(18)19)11-4-6-12(26-3)7-5-11/h4-7,10,14H,8-9H2,1-3H3,(H,22,28).
What are the key properties of 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one?
7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one has a molecular weight of 428.54 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-12-propan-2-yl-3-sulfanylidene-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one is sourced from PubChem (CID 3549834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).