N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C27H20ClFN2O4S — CID 90097638

IUPACN-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C27H20ClFN2O4S/c1-12(2)13-6-9-16-19(10-13)35-27(34)17-4-3-5-18(30)21(17)24(32)26(16,27)31-25(33)23-22(28)15-8-7-14(29)11-20(15)36-23/h3-12,34H,30H2,1-2H3,(H,31,33)
InChIKeySLEJNHCEKBIMNK-UHFFFAOYSA-N
MW522.99 g/mol
LogP5.46
Rot. Bonds3

About N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 90097638) has the molecular formula C27H20ClFN2O4S and a molecular weight of 522.99 g/mol. Its IUPAC name is N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID90097638
Molecular FormulaC27H20ClFN2O4S
Molecular Weight522.99 g/mol
Exact Mass522.08
IUPAC NameN-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C27H20ClFN2O4S/c1-12(2)13-6-9-16-19(10-13)35-27(34)17-4-3-5-18(30)21(17)24(32)26(16,27)31-25(33)23-22(28)15-8-7-14(29)11-20(15)36-23/h3-12,34H,30H2,1-2H3,(H,31,33)
InChIKeySLEJNHCEKBIMNK-UHFFFAOYSA-N
XLogP5.46
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 90097638) is N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc(N)c3C(=O)C21NC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is SLEJNHCEKBIMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN2O4S/c1-12(2)13-6-9-16-19(10-13)35-27(34)17-4-3-5-18(30)21(17)24(32)26(16,27)31-25(33)23-22(28)15-8-7-14(29)11-20(15)36-23/h3-12,34H,30H2,1-2H3,(H,31,33).
What are the key properties of N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 5.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90097638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).