2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide

C15H15N3O4S — CID 40809696

IUPAC2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C15H15N3O4S/c1-8(14(20)18-15-10(13(16)19)4-5-23-15)17-9-2-3-11-12(6-9)22-7-21-11/h2-6,8,17H,7H2,1H3,(H2,16,19)(H,18,20)/t8-/m1/s1
InChIKeyPVYHPPSHVHDSMZ-MRVPVSSYSA-N
MW333.37 g/mol
LogP2.01
Rot. Bonds5

About 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide

2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide (PubChem CID 40809696) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide
PubChem CID40809696
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C15H15N3O4S/c1-8(14(20)18-15-10(13(16)19)4-5-23-15)17-9-2-3-11-12(6-9)22-7-21-11/h2-6,8,17H,7H2,1H3,(H2,16,19)(H,18,20)/t8-/m1/s1
InChIKeyPVYHPPSHVHDSMZ-MRVPVSSYSA-N
XLogP2.01
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide 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] 1,3-benzodioxole-5-carboxylate
CID 41013599
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-pyridinyl)propanamide
CID 35994682
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951667
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
2-(1,3-benzodioxol-5-ylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 4780583
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944300
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
N-(1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 51167835
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide (CID 40809696) is 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide is C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide?
The InChIKey is PVYHPPSHVHDSMZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-8(14(20)18-15-10(13(16)19)4-5-23-15)17-9-2-3-11-12(6-9)22-7-21-11/h2-6,8,17H,7H2,1H3,(H2,16,19)(H,18,20)/t8-/m1/s1.
What are the key properties of 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide?
2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide has a molecular weight of 333.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(1,3-benzodioxol-5-ylamino)propanoyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 40809696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).