4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide

C22H22N2O4S — CID 4954977

IUPAC4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2cccc(OCCOc3ccccc3)c2)c(C(N)=O)c1C
InChIInChI=1S/C22H22N2O4S/c1-14-15(2)29-22(19(14)20(23)25)24-21(26)16-7-6-10-18(13-16)28-12-11-27-17-8-4-3-5-9-17/h3-10,13H,11-12H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyIDSXOJCDDFXJQP-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.17
Rot. Bonds8

About 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide

4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide (PubChem CID 4954977) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
PubChem CID4954977
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
SMILESCc1sc(NC(=O)c2cccc(OCCOc3ccccc3)c2)c(C(N)=O)c1C
InChIInChI=1S/C22H22N2O4S/c1-14-15(2)29-22(19(14)20(23)25)24-21(26)16-7-6-10-18(13-16)28-12-11-27-17-8-4-3-5-9-17/h3-10,13H,11-12H2,1-2H3,(H2,23,25)(H,24,26)
InChIKeyIDSXOJCDDFXJQP-UHFFFAOYSA-N
XLogP4.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 4955273
2-[(3-ethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 4957428
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857
2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4957072
ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate
CID 7521216
4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 17140589
4-ethyl-5-methyl-2-[[4-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
CID 17168908
4-ethyl-5-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide
CID 17168960
2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 841038
N-[3-(hydrazinecarbonyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 571260
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
4,5-dimethyl-2-[[2-(4-phenylphenoxy)acetyl]amino]thiophene-3-carboxamide
CID 1015549

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide (CID 4954977) is 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide is Cc1sc(NC(=O)c2cccc(OCCOc3ccccc3)c2)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide?
The InChIKey is IDSXOJCDDFXJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-15(2)29-22(19(14)20(23)25)24-21(26)16-7-6-10-18(13-16)28-12-11-27-17-8-4-3-5-9-17/h3-10,13H,11-12H2,1-2H3,(H2,23,25)(H,24,26).
What are the key properties of 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide?
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 4954977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).