methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate

C18H22N2O5S — CID 95085400

IUPACmethyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOc1c(C(=O)OC)sc2ccc(NC(=O)NC[C@@H]3CCCO3)cc12
InChIInChI=1S/C18H22N2O5S/c1-3-24-15-13-9-11(6-7-14(13)26-16(15)17(21)23-2)20-18(22)19-10-12-5-4-8-25-12/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyQRMBDALSXAAOFV-LBPRGKRZSA-N
MW378.45 g/mol
LogP3.39
Rot. Bonds6

About methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate

methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 95085400) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
PubChem CID95085400
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Namemethyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate
SMILESCCOc1c(C(=O)OC)sc2ccc(NC(=O)NC[C@@H]3CCCO3)cc12
InChIInChI=1S/C18H22N2O5S/c1-3-24-15-13-9-11(6-7-14(13)26-16(15)17(21)23-2)20-18(22)19-10-12-5-4-8-25-12/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyQRMBDALSXAAOFV-LBPRGKRZSA-N
XLogP3.39
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 46380784
4-ethoxy-N-[2-oxo-2-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]ethyl]benzamide
CID 55527840
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526930
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-propoxy-1-benzothiophene-2-carboxylate
CID 53106857
1-[1-(2-methoxyethyl)indol-5-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95572777
1-(4-ethoxy-2-methylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47264843
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
(2R)-2-ethoxy-N-[4-[[(2R)-oxolan-2-yl]methylcarbamoylamino]phenyl]butanamide
CID 94666909

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate (CID 95085400) is methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate is CCOc1c(C(=O)OC)sc2ccc(NC(=O)NC[C@@H]3CCCO3)cc12.
What is the InChIKey of methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is QRMBDALSXAAOFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-24-15-13-9-11(6-7-14(13)26-16(15)17(21)23-2)20-18(22)19-10-12-5-4-8-25-12/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,19,20,22)/t12-/m0/s1.
What are the key properties of methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate?
methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethoxy-5-[[(2S)-oxolan-2-yl]methylcarbamoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 95085400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).