methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate

C18H21N3O3S3 — CID 27525933

IUPACmethyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NNC(=O)c1csc2c1CC[C@H](C)C2
InChIInChI=1S/C18H21N3O3S3/c1-9-4-5-11-13(8-26-14(11)6-9)15(22)20-21-18(25)19-16-12(17(23)24-3)7-10(2)27-16/h7-9H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25)/t9-/m0/s1
InChIKeyJVYSBJSDMPOBNI-VIFPVBQESA-N
MW423.59 g/mol
LogP3.66
Rot. Bonds3

About methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate

methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 27525933) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
PubChem CID27525933
Molecular FormulaC18H21N3O3S3
Molecular Weight423.59 g/mol
Exact Mass423.07
IUPAC Namemethyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NNC(=O)c1csc2c1CC[C@H](C)C2
InChIInChI=1S/C18H21N3O3S3/c1-9-4-5-11-13(8-26-14(11)6-9)15(22)20-21-18(25)19-16-12(17(23)24-3)7-10(2)27-16/h7-9H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25)/t9-/m0/s1
InChIKeyJVYSBJSDMPOBNI-VIFPVBQESA-N
XLogP3.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3256829
1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-3-propan-2-ylthiourea
CID 17373397
methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 4632647
methyl 2-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146403
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519054
methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 4509907
1-(2,4-dichlorophenyl)-3-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]urea
CID 27522147
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678032
(6R)-N'-[2-(4-methoxyanilino)acetyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 25347165
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate (CID 27525933) is methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)NNC(=O)c1csc2c1CC[C@H](C)C2.
What is the InChIKey of methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is JVYSBJSDMPOBNI-VIFPVBQESA-N. The full InChI is InChI=1S/C18H21N3O3S3/c1-9-4-5-11-13(8-26-14(11)6-9)15(22)20-21-18(25)19-16-12(17(23)24-3)7-10(2)27-16/h7-9H,4-6H2,1-3H3,(H,20,22)(H2,19,21,25)/t9-/m0/s1.
What are the key properties of methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate?
methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 423.59 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 27525933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).