N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide

C23H19NO3S2 — CID 71488468

IUPACN-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=S)c1cccs1
InChIInChI=1S/C23H19NO3S2/c1-13(2)14-9-10-17-18(12-14)27-23(26)16-7-4-3-6-15(16)20(25)22(17,23)24-21(28)19-8-5-11-29-19/h3-13,26H,1-2H3,(H,24,28)
InChIKeyZGRKYVMXDIBWQH-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.47
Rot. Bonds3

About N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide

N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide (PubChem CID 71488468) has the molecular formula C23H19NO3S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide.

Molecular Properties

Compound NameN-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide
PubChem CID71488468
Molecular FormulaC23H19NO3S2
Molecular Weight421.54 g/mol
Exact Mass421.08
IUPAC NameN-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=S)c1cccs1
InChIInChI=1S/C23H19NO3S2/c1-13(2)14-9-10-17-18(12-14)27-23(26)16-7-4-3-6-15(16)20(25)22(17,23)24-21(28)19-8-5-11-29-19/h3-13,26H,1-2H3,(H,24,28)
InChIKeyZGRKYVMXDIBWQH-UHFFFAOYSA-N
XLogP4.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carboxamide
CID 90097621
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)propanamide
CID 90097624
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-methoxybenzamide
CID 86716930
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2,2,2-trifluoroacetamide
CID 86716923
5-amino-N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)furan-2-carboxamide
CID 86716982
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-9H-xanthene-9-carboxamide
CID 86716990
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-2-oxo-2-(2,4,6-trimethylphenyl)acetamide
CID 118450375
N-(1-amino-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-1,1,1-trifluoromethanesulfonamide
CID 71487807
N-(4b-hydroxy-10-oxo-7-propan-2-yl-2,3-dihydroindeno[1,2-b][1]benzofuran-9b-yl)-6-oxopyran-3-carboxamide
CID 138660855
butyl N-[N'-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)carbamimidoyl]carbamate
CID 140863161
1-(ethylamino)-4b,9b-dihydroxy-7-propan-2-ylindeno[1,2-b][1]benzofuran-10-one
CID 90097669
[(4bR,9bR)-1-amino-7-[(1S)-1-cyclopropylethyl]-4b-hydroxy-10-oxoindeno[1,2-b][1]benzofuran-9b-yl]carbamic acid
CID 166790261

Frequently Asked Questions

What is the IUPAC name of N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide?
The IUPAC name of N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide (CID 71488468) is N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide.
What is the SMILES notation for N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide?
The canonical SMILES for N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide is CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=S)c1cccs1.
What is the InChIKey of N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide?
The InChIKey is ZGRKYVMXDIBWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S2/c1-13(2)14-9-10-17-18(12-14)27-23(26)16-7-4-3-6-15(16)20(25)22(17,23)24-21(28)19-8-5-11-29-19/h3-13,26H,1-2H3,(H,24,28).
What are the key properties of N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide?
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide has a molecular weight of 421.54 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)thiophene-2-carbothioamide is sourced from PubChem (CID 71488468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).