methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate

C22H32N4O5S2 — CID 26864304

IUPACmethyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C22H32N4O5S2/c1-5-24(6-2)20(28)17-14(3)16(21(29)30-4)18(33-17)23-22(32)26-11-9-25(10-12-26)19(27)15-8-7-13-31-15/h15H,5-13H2,1-4H3,(H,23,32)/t15-/m0/s1
InChIKeyDDHCHRXFSADCHW-HNNXBMFYSA-N
MW496.66 g/mol
LogP2.35
Rot. Bonds6

About methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate (PubChem CID 26864304) has the molecular formula C22H32N4O5S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
PubChem CID26864304
Molecular FormulaC22H32N4O5S2
Molecular Weight496.66 g/mol
Exact Mass496.18
IUPAC Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C22H32N4O5S2/c1-5-24(6-2)20(28)17-14(3)16(21(29)30-4)18(33-17)23-22(32)26-11-9-25(10-12-26)19(27)15-8-7-13-31-15/h15H,5-13H2,1-4H3,(H,23,32)/t15-/m0/s1
InChIKeyDDHCHRXFSADCHW-HNNXBMFYSA-N
XLogP2.35
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(diethylcarbamoyl)-4-methyl-2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204568
methyl 5-(diethylcarbamoyl)-4-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 2954101
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
CID 19653726
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 2862167
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
CID 19654582
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3534553
methyl 6-methyl-2-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22197231
N-(4-bromophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301969

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate (CID 26864304) is methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
The InChIKey is DDHCHRXFSADCHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32N4O5S2/c1-5-24(6-2)20(28)17-14(3)16(21(29)30-4)18(33-17)23-22(32)26-11-9-25(10-12-26)19(27)15-8-7-13-31-15/h15H,5-13H2,1-4H3,(H,23,32)/t15-/m0/s1.
What are the key properties of methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate has a molecular weight of 496.66 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 26864304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).