[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate

C19H21N3O6S2 — CID 43015171

IUPAC[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C19H21N3O6S2/c1-12(17(24)21-18-15(16(20)23)7-10-29-18)28-19(25)13-5-4-6-14(11-13)30(26,27)22-8-2-3-9-22/h4-7,10-12H,2-3,8-9H2,1H3,(H2,20,23)(H,21,24)
InChIKeyXOCSPBTUCPXKIQ-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.82
Rot. Bonds7

About [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate

[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 43015171) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID43015171
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C19H21N3O6S2/c1-12(17(24)21-18-15(16(20)23)7-10-29-18)28-19(25)13-5-4-6-14(11-13)30(26,27)22-8-2-3-9-22/h4-7,10-12H,2-3,8-9H2,1H3,(H2,20,23)(H,21,24)
InChIKeyXOCSPBTUCPXKIQ-UHFFFAOYSA-N
XLogP1.82
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate 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

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521918
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 41072011
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 41259825
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55426786
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42900643

Frequently Asked Questions

What is the IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 43015171) is [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is XOCSPBTUCPXKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-12(17(24)21-18-15(16(20)23)7-10-29-18)28-19(25)13-5-4-6-14(11-13)30(26,27)22-8-2-3-9-22/h4-7,10-12H,2-3,8-9H2,1H3,(H2,20,23)(H,21,24).
What are the key properties of [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 451.53 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 43015171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).