methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H26N2O2S2 — CID 19675356

IUPACmethyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(NC(=S)Nc1sc2c(c1C(=O)OC)CCC(C)C2)c1ccccc1
InChIInChI=1S/C21H26N2O2S2/c1-4-16(14-8-6-5-7-9-14)22-21(26)23-19-18(20(24)25-3)15-11-10-13(2)12-17(15)27-19/h5-9,13,16H,4,10-12H2,1-3H3,(H2,22,23,26)
InChIKeyBDXDYLUEZNHRKY-UHFFFAOYSA-N
MW402.59 g/mol
LogP5.10
Rot. Bonds5

About methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19675356) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19675356
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Namemethyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(NC(=S)Nc1sc2c(c1C(=O)OC)CCC(C)C2)c1ccccc1
InChIInChI=1S/C21H26N2O2S2/c1-4-16(14-8-6-5-7-9-14)22-21(26)23-19-18(20(24)25-3)15-11-10-13(2)12-17(15)27-19/h5-9,13,16H,4,10-12H2,1-3H3,(H2,22,23,26)
InChIKeyBDXDYLUEZNHRKY-UHFFFAOYSA-N
XLogP5.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(benzhydrylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651979
methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219248
methyl 2-[(2,2-diphenylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4133244
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371398
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19648855
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid
CID 19649063
methyl (6S)-2-[(2-ethylsulfanylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7578476
2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
CID 19649127
ethyl (6S)-6-methyl-2-(propan-2-ylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729490
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19675356) is methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(NC(=S)Nc1sc2c(c1C(=O)OC)CCC(C)C2)c1ccccc1.
What is the InChIKey of methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BDXDYLUEZNHRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-4-16(14-8-6-5-7-9-14)22-21(26)23-19-18(20(24)25-3)15-11-10-13(2)12-17(15)27-19/h5-9,13,16H,4,10-12H2,1-3H3,(H2,22,23,26).
What are the key properties of methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 402.59 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19675356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).