4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one

C24H21NO4S — CID 2630600

IUPAC4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3c4cccc5cccc(c45)S3(=O)=O)c2cc1C(C)C
InChIInChI=1S/C24H21NO4S/c1-14(2)18-12-19-17(11-23(26)29-21(19)10-15(18)3)13-25-20-8-4-6-16-7-5-9-22(24(16)20)30(25,27)28/h4-12,14H,13H2,1-3H3
InChIKeyRFZWNDOPKDBCBY-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.09
Rot. Bonds3

About 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 2630600) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID2630600
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3c4cccc5cccc(c45)S3(=O)=O)c2cc1C(C)C
InChIInChI=1S/C24H21NO4S/c1-14(2)18-12-19-17(11-23(26)29-21(19)10-15(18)3)13-25-20-8-4-6-16-7-5-9-22(24(16)20)30(25,27)28/h4-12,14H,13H2,1-3H3
InChIKeyRFZWNDOPKDBCBY-UHFFFAOYSA-N
XLogP5.09
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 2630600) is 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CN3c4cccc5cccc(c45)S3(=O)=O)c2cc1C(C)C.
What is the InChIKey of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is RFZWNDOPKDBCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-14(2)18-12-19-17(11-23(26)29-21(19)10-15(18)3)13-25-20-8-4-6-16-7-5-9-22(24(16)20)30(25,27)28/h4-12,14H,13H2,1-3H3.
What are the key properties of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 419.50 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 2630600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).