ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H22FNO3S — CID 146284440

IUPACethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(O)C2CC2(C)F)sc2c1CCCC2
InChIInChI=1S/C16H22FNO3S/c1-3-21-15(20)12-9-6-4-5-7-11(9)22-14(12)18-13(19)10-8-16(10,2)17/h10,13,18-19H,3-8H2,1-2H3
InChIKeyNCGCBKMMWSSYJU-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.28
Rot. Bonds5

About ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 146284440) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID146284440
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Nameethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(O)C2CC2(C)F)sc2c1CCCC2
InChIInChI=1S/C16H22FNO3S/c1-3-21-15(20)12-9-6-4-5-7-11(9)22-14(12)18-13(19)10-8-16(10,2)17/h10,13,18-19H,3-8H2,1-2H3
InChIKeyNCGCBKMMWSSYJU-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
ethyl 2-[[(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1103430
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
ethyl 2-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5061210
ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 68905944
ethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4141944
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 146284440) is ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(O)C2CC2(C)F)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NCGCBKMMWSSYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-3-21-15(20)12-9-6-4-5-7-11(9)22-14(12)18-13(19)10-8-16(10,2)17/h10,13,18-19H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-fluoro-2-methylcyclopropyl)-hydroxymethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 146284440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).