N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C24H25N3O3S — CID 55790820

IUPACN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)c2ccccc21)c1nn(-c2ccccc2)c2c1CCCCC2
InChIInChI=1S/C24H25N3O3S/c28-24(25-20-15-16-31(29,30)22-14-8-7-11-18(20)22)23-19-12-5-2-6-13-21(19)27(26-23)17-9-3-1-4-10-17/h1,3-4,7-11,14,20H,2,5-6,12-13,15-16H2,(H,25,28)
InChIKeyPFRCUHKBVZZNGJ-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.79
Rot. Bonds3

About N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 55790820) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID55790820
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC NameN-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)c2ccccc21)c1nn(-c2ccccc2)c2c1CCCCC2
InChIInChI=1S/C24H25N3O3S/c28-24(25-20-15-16-31(29,30)22-14-8-7-11-18(20)22)23-19-12-5-2-6-13-21(19)27(26-23)17-9-3-1-4-10-17/h1,3-4,7-11,14,20H,2,5-6,12-13,15-16H2,(H,25,28)
InChIKeyPFRCUHKBVZZNGJ-UHFFFAOYSA-N
XLogP3.79
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 55790820) is N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(NC1CCS(=O)(=O)c2ccccc21)c1nn(-c2ccccc2)c2c1CCCCC2.
What is the InChIKey of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is PFRCUHKBVZZNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c28-24(25-20-15-16-31(29,30)22-14-8-7-11-18(20)22)23-19-12-5-2-6-13-21(19)27(26-23)17-9-3-1-4-10-17/h1,3-4,7-11,14,20H,2,5-6,12-13,15-16H2,(H,25,28).
What are the key properties of N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 55790820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).