[[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate

C28H26N2O3S — CID 123579234

IUPAC[[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(NOC(C)=O)=CC(C)S3
InChIInChI=1S/C28H26N2O3S/c1-5-30-24-12-10-19(27(32)20-9-7-6-8-16(20)2)15-22(24)26-25(30)13-11-21-23(29-33-18(4)31)14-17(3)34-28(21)26/h6-15,17,29H,5H2,1-4H3
InChIKeyQXLSIVOVWCHUCG-UHFFFAOYSA-N
MW470.59 g/mol
LogP6.26
Rot. Bonds5

About [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate

[[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate (PubChem CID 123579234) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate.

Molecular Properties

Compound Name[[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate
PubChem CID123579234
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Name[[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(NOC(C)=O)=CC(C)S3
InChIInChI=1S/C28H26N2O3S/c1-5-30-24-12-10-19(27(32)20-9-7-6-8-16(20)2)15-22(24)26-25(30)13-11-21-23(29-33-18(4)31)14-17(3)34-28(21)26/h6-15,17,29H,5H2,1-4H3
InChIKeyQXLSIVOVWCHUCG-UHFFFAOYSA-N
XLogP6.26
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate?
The IUPAC name of [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate (CID 123579234) is [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate.
What is the SMILES notation for [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate?
The canonical SMILES for [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(NOC(C)=O)=CC(C)S3.
What is the InChIKey of [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate?
The InChIKey is QXLSIVOVWCHUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-5-30-24-12-10-19(27(32)20-9-7-6-8-16(20)2)15-22(24)26-25(30)13-11-21-23(29-33-18(4)31)14-17(3)34-28(21)26/h6-15,17,29H,5H2,1-4H3.
What are the key properties of [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate?
[[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate has a molecular weight of 470.59 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-ethyl-2-methyl-10-(2-methylbenzoyl)-2H-thiopyrano[3,2-c]carbazol-4-yl]amino] acetate is sourced from PubChem (CID 123579234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).