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

C23H23N3O4S2 — CID 4955273

IUPAC4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c(C(N)=O)c1C
InChIInChI=1S/C23H23N3O4S2/c1-14-15(2)32-22(19(14)20(24)27)26-23(31)25-21(28)16-7-6-10-18(13-16)30-12-11-29-17-8-4-3-5-9-17/h3-10,13H,11-12H2,1-2H3,(H2,24,27)(H2,25,26,28,31)
InChIKeyRBACQIPDTBBUMN-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.05
Rot. Bonds8

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

4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide (PubChem CID 4955273) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
PubChem CID4955273
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c(C(N)=O)c1C
InChIInChI=1S/C23H23N3O4S2/c1-14-15(2)32-22(19(14)20(24)27)26-23(31)25-21(28)16-7-6-10-18(13-16)30-12-11-29-17-8-4-3-5-9-17/h3-10,13H,11-12H2,1-2H3,(H2,24,27)(H2,25,26,28,31)
InChIKeyRBACQIPDTBBUMN-UHFFFAOYSA-N
XLogP4.05
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4957072
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
CID 4954977
4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 17140589
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
2-[(3-ethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 4957428
2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17355957
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955357
diethyl 3-methyl-5-[(3-phenylmethoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17314533
5-benzyl-2-[(3-bromobenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 54791757
ethyl 2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134627
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide (CID 4955273) is 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide is Cc1sc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide?
The InChIKey is RBACQIPDTBBUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-14-15(2)32-22(19(14)20(24)27)26-23(31)25-21(28)16-7-6-10-18(13-16)30-12-11-29-17-8-4-3-5-9-17/h3-10,13H,11-12H2,1-2H3,(H2,24,27)(H2,25,26,28,31).
What are the key properties of 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide?
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide is sourced from PubChem (CID 4955273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).