N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide

C24H28N2O3S — CID 155244949

IUPACN-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCC2CC2)c(SNC(=O)c2cc3ccc(N(C)C)cc3o2)c1
InChIInChI=1S/C24H28N2O3S/c1-15(2)17-8-10-20(28-14-16-5-6-16)23(12-17)30-25-24(27)22-11-18-7-9-19(26(3)4)13-21(18)29-22/h7-13,15-16H,5-6,14H2,1-4H3,(H,25,27)
InChIKeyWFUXADAHRWZNLJ-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.85
Rot. Bonds8

About N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide

N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide (PubChem CID 155244949) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
PubChem CID155244949
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC NameN-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide
SMILESCC(C)c1ccc(OCC2CC2)c(SNC(=O)c2cc3ccc(N(C)C)cc3o2)c1
InChIInChI=1S/C24H28N2O3S/c1-15(2)17-8-10-20(28-14-16-5-6-16)23(12-17)30-25-24(27)22-11-18-7-9-19(26(3)4)13-21(18)29-22/h7-13,15-16H,5-6,14H2,1-4H3,(H,25,27)
InChIKeyWFUXADAHRWZNLJ-UHFFFAOYSA-N
XLogP5.85
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide (CID 155244949) is N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide is CC(C)c1ccc(OCC2CC2)c(SNC(=O)c2cc3ccc(N(C)C)cc3o2)c1.
What is the InChIKey of N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide?
The InChIKey is WFUXADAHRWZNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-15(2)17-8-10-20(28-14-16-5-6-16)23(12-17)30-25-24(27)22-11-18-7-9-19(26(3)4)13-21(18)29-22/h7-13,15-16H,5-6,14H2,1-4H3,(H,25,27).
What are the key properties of N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide?
N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethoxy)-5-propan-2-ylphenyl]sulfanyl-6-(dimethylamino)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 155244949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).