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

C14H19NO4S — CID 4687682

IUPACmethyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
InChIInChI=1S/C14H19NO4S/c1-4-19-14(17)15-12-11(13(16)18-3)9-6-5-8(2)7-10(9)20-12/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyGNXFRHWXWYNMEW-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.23
Rot. Bonds3

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

methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4687682) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4687682
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
InChIInChI=1S/C14H19NO4S/c1-4-19-14(17)15-12-11(13(16)18-3)9-6-5-8(2)7-10(9)20-12/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyGNXFRHWXWYNMEW-UHFFFAOYSA-N
XLogP3.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2171770
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8709416
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836
ethyl (6R)-6-methyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2163947
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4687682) is methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2.
What is the InChIKey of methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GNXFRHWXWYNMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-19-14(17)15-12-11(13(16)18-3)9-6-5-8(2)7-10(9)20-12/h8H,4-7H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4687682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).