methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate

C17H25N3O3S2 — CID 9095142

IUPACmethyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate
SMILESCC[C@H]1CCc2sc(C(=O)NNC(=S)NCCCC(=O)OC)cc2C1
InChIInChI=1S/C17H25N3O3S2/c1-3-11-6-7-13-12(9-11)10-14(25-13)16(22)19-20-17(24)18-8-4-5-15(21)23-2/h10-11H,3-9H2,1-2H3,(H,19,22)(H2,18,20,24)/t11-/m0/s1
InChIKeyRBUPLVIJMXEILV-NSHDSACASA-N
MW383.54 g/mol
LogP2.33
Rot. Bonds6

About methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate

methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate (PubChem CID 9095142) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate
PubChem CID9095142
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Namemethyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate
SMILESCC[C@H]1CCc2sc(C(=O)NNC(=S)NCCCC(=O)OC)cc2C1
InChIInChI=1S/C17H25N3O3S2/c1-3-11-6-7-13-12(9-11)10-14(25-13)16(22)19-20-17(24)18-8-4-5-15(21)23-2/h10-11H,3-9H2,1-2H3,(H,19,22)(H2,18,20,24)/t11-/m0/s1
InChIKeyRBUPLVIJMXEILV-NSHDSACASA-N
XLogP2.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate with MolForge

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Related Compounds

1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8790769
1-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-pentylthiourea
CID 9187681
1-(2-methoxyethyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945405
1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9101613
1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8684472
1-(3-methylsulfanylpropyl)-3-[[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8791053
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
(5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9091020
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(2-ethyl-2-hydroxybutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65112473
(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900011
5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42997988

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate (CID 9095142) is methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate is CC[C@H]1CCc2sc(C(=O)NNC(=S)NCCCC(=O)OC)cc2C1.
What is the InChIKey of methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate?
The InChIKey is RBUPLVIJMXEILV-NSHDSACASA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-3-11-6-7-13-12(9-11)10-14(25-13)16(22)19-20-17(24)18-8-4-5-15(21)23-2/h10-11H,3-9H2,1-2H3,(H,19,22)(H2,18,20,24)/t11-/m0/s1.
What are the key properties of methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate?
methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate has a molecular weight of 383.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate is sourced from PubChem (CID 9095142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).