N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide

C23H23NO3S2 — CID 41000595

IUPACN-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide
SMILESCOc1ccc([C@H]2C[C@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1
InChIInChI=1S/C23H23NO3S2/c1-27-17-9-7-16(8-10-17)18-13-19(18)21(25)20(23-28-11-12-29-23)22(26)24-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyMQFYKRKOMCUPSW-RTBURBONSA-N
MW425.58 g/mol
LogP4.38
Rot. Bonds7

About N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide

N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide (PubChem CID 41000595) has the molecular formula C23H23NO3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide
PubChem CID41000595
Molecular FormulaC23H23NO3S2
Molecular Weight425.58 g/mol
Exact Mass425.11
IUPAC NameN-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide
SMILESCOc1ccc([C@H]2C[C@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1
InChIInChI=1S/C23H23NO3S2/c1-27-17-9-7-16(8-10-17)18-13-19(18)21(25)20(23-28-11-12-29-23)22(26)24-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyMQFYKRKOMCUPSW-RTBURBONSA-N
XLogP4.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824020
trans-(1S,2S)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824019
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 84563591
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
CID 135481416
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-methyl-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 56787945
propan-2-yl 3-(benzylamino)-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate
CID 19901141
benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 135307059
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109136562

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide?
The IUPAC name of N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide (CID 41000595) is N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide.
What is the SMILES notation for N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide?
The canonical SMILES for N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide is COc1ccc([C@H]2C[C@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1.
What is the InChIKey of N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide?
The InChIKey is MQFYKRKOMCUPSW-RTBURBONSA-N. The full InChI is InChI=1S/C23H23NO3S2/c1-27-17-9-7-16(8-10-17)18-13-19(18)21(25)20(23-28-11-12-29-23)22(26)24-14-15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3,(H,24,26)/t18-,19-/m1/s1.
What are the key properties of N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide?
N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide has a molecular weight of 425.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dithiolan-2-ylidene)-3-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]-3-oxopropanamide is sourced from PubChem (CID 41000595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).