[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate

C20H20N2O4S — CID 97022688

IUPAC[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1sccc1C1CC1
InChIInChI=1S/C20H20N2O4S/c1-12-10-17(23)21-15-4-2-3-5-16(15)22(12)18(24)11-26-20(25)19-14(8-9-27-19)13-6-7-13/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyKCUUDNJODSSPKC-GFCCVEGCSA-N
MW384.46 g/mol
LogP3.55
Rot. Bonds4

About [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate

[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate (PubChem CID 97022688) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate
PubChem CID97022688
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate
SMILESC[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1sccc1C1CC1
InChIInChI=1S/C20H20N2O4S/c1-12-10-17(23)21-15-4-2-3-5-16(15)22(12)18(24)11-26-20(25)19-14(8-9-27-19)13-6-7-13/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyKCUUDNJODSSPKC-GFCCVEGCSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7560825
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 55367548
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 47006787
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827338
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970010
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
CID 46805603
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55426027
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 40556932

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate?
The IUPAC name of [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate (CID 97022688) is [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate?
The canonical SMILES for [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate is C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1sccc1C1CC1.
What is the InChIKey of [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate?
The InChIKey is KCUUDNJODSSPKC-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-12-10-17(23)21-15-4-2-3-5-16(15)22(12)18(24)11-26-20(25)19-14(8-9-27-19)13-6-7-13/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,21,23)/t12-/m1/s1.
What are the key properties of [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate?
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-cyclopropylthiophene-2-carboxylate is sourced from PubChem (CID 97022688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).