methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate

C18H21NO4S — CID 34484232

IUPACmethyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cc3c(s2)CCCC3)oc1C
InChIInChI=1S/C18H21NO4S/c1-11-14(18(21)22-3)9-13(23-11)10-19(2)17(20)16-8-12-6-4-5-7-15(12)24-16/h8-9H,4-7,10H2,1-3H3
InChIKeyNXEVWFFDWZIOKB-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.59
Rot. Bonds4

About methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate (PubChem CID 34484232) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate
PubChem CID34484232
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2cc3c(s2)CCCC3)oc1C
InChIInChI=1S/C18H21NO4S/c1-11-14(18(21)22-3)9-13(23-11)10-19(2)17(20)16-8-12-6-4-5-7-15(12)24-16/h8-9H,4-7,10H2,1-3H3
InChIKeyNXEVWFFDWZIOKB-UHFFFAOYSA-N
XLogP3.59
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate with MolForge

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Related Compounds

methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate
CID 112803345
methyl 2-methyl-5-[[methyl-(2,4,5-trimethylfuran-3-carbonyl)amino]methyl]furan-3-carboxylate
CID 34484891
N-(furan-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 71902779
N-(furan-2-ylmethyl)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 51072844
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
methyl 5-[[(2-fluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31711214
methyl 5-[[5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 31713019
methyl 2-methyl-5-[[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]methyl]furan-3-carboxylate
CID 34484525
methyl 2-methyl-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-3-carboxylate
CID 78790048
methyl 5-[[(3-chloro-4-hydroxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31710740
2,5-dimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 7808974
methyl 5-[[cyclohexyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 39903877

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate (CID 34484232) is methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)c2cc3c(s2)CCCC3)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate?
The InChIKey is NXEVWFFDWZIOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-14(18(21)22-3)9-13(23-11)10-19(2)17(20)16-8-12-6-4-5-7-15(12)24-16/h8-9H,4-7,10H2,1-3H3.
What are the key properties of methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[methyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 34484232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).