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

C14H18N2O3S — CID 146284326

IUPACmethyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(N)CC2
InChIInChI=1S/C14H18N2O3S/c1-19-14(18)11-9-6-8(15)4-5-10(9)20-13(11)16-12(17)7-2-3-7/h7-8H,2-6,15H2,1H3,(H,16,17)
InChIKeyCVGYGEOKAFVMSD-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.70
Rot. Bonds3

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

methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 146284326) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID146284326
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Namemethyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC2)sc2c1CC(N)CC2
InChIInChI=1S/C14H18N2O3S/c1-19-14(18)11-9-6-8(15)4-5-10(9)20-13(11)16-12(17)7-2-3-7/h7-8H,2-6,15H2,1H3,(H,16,17)
InChIKeyCVGYGEOKAFVMSD-UHFFFAOYSA-N
XLogP1.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
ethyl (5S)-5-amino-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696556
carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 91273292
methyl 2-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 86998485
ethyl (6R)-2-(cyclopropanecarbonylamino)-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756952
(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 146278847
(5S)-5-amino-N-(cyclopropylmethyl)-2-[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696465
dimethyl (4R)-2-(cyclohexanecarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 1078359
methyl 6-acetyl-2-(cyclobutanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950308
methyl 6-acetyl-2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950235
ethyl (5S)-5-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 930585
methyl (6S)-6-ethyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538806

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 146284326) is methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CC2)sc2c1CC(N)CC2.
What is the InChIKey of methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CVGYGEOKAFVMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-19-14(18)11-9-6-8(15)4-5-10(9)20-13(11)16-12(17)7-2-3-7/h7-8H,2-6,15H2,1H3,(H,16,17).
What are the key properties of methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 146284326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).