[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate

C21H25N3O7S — CID 46620234

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2sccc2C(N)=O)cc1OCC
InChIInChI=1S/C21H25N3O7S/c1-4-29-15-7-6-13(10-16(15)30-5-2)20(28)23-11-17(25)31-12(3)19(27)24-21-14(18(22)26)8-9-32-21/h6-10,12H,4-5,11H2,1-3H3,(H2,22,26)(H,23,28)(H,24,27)
InChIKeyPKXNGRMQYOXMNF-UHFFFAOYSA-N
MW463.51 g/mol
LogP1.94
Rot. Bonds11

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate (PubChem CID 46620234) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate
PubChem CID46620234
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2sccc2C(N)=O)cc1OCC
InChIInChI=1S/C21H25N3O7S/c1-4-29-15-7-6-13(10-16(15)30-5-2)20(28)23-11-17(25)31-12(3)19(27)24-21-14(18(22)26)8-9-32-21/h6-10,12H,4-5,11H2,1-3H3,(H2,22,26)(H,23,28)(H,24,27)
InChIKeyPKXNGRMQYOXMNF-UHFFFAOYSA-N
XLogP1.94
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985455
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561770
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 43015037
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310120
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 8639189
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 55419469
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 26767677
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945711
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958451
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 55420776

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate (CID 46620234) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate is CCOc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2sccc2C(N)=O)cc1OCC.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
The InChIKey is PKXNGRMQYOXMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-4-29-15-7-6-13(10-16(15)30-5-2)20(28)23-11-17(25)31-12(3)19(27)24-21-14(18(22)26)8-9-32-21/h6-10,12H,4-5,11H2,1-3H3,(H2,22,26)(H,23,28)(H,24,27).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate has a molecular weight of 463.51 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate is sourced from PubChem (CID 46620234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).