methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

C22H21NO4S2 — CID 19486477

IUPACmethyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1cc(COc2ccc3c(c2)CCC3)cs1
InChIInChI=1S/C22H21NO4S2/c1-13-8-18(22(25)26-2)21(29-13)23-20(24)19-9-14(12-28-19)11-27-17-7-6-15-4-3-5-16(15)10-17/h6-10,12H,3-5,11H2,1-2H3,(H,23,24)
InChIKeyPAXFCQKBQXHDHM-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.22
Rot. Bonds6

About methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19486477) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID19486477
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Namemethyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1cc(COc2ccc3c(c2)CCC3)cs1
InChIInChI=1S/C22H21NO4S2/c1-13-8-18(22(25)26-2)21(29-13)23-20(24)19-9-14(12-28-19)11-27-17-7-6-15-4-3-5-16(15)10-17/h6-10,12H,3-5,11H2,1-2H3,(H,23,24)
InChIKeyPAXFCQKBQXHDHM-UHFFFAOYSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(4-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 19484795
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(2-fluoro-5-methylphenyl)thiophene-2-carboxamide
CID 19484860
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 19486493
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[1-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 19486463
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(1-phenylethyl)thiophene-2-carboxamide
CID 19484847
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carboxamide
CID 19486504
methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
CID 19615826
methyl 1-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylate
CID 19486614
methyl 2-[[4-[(2-methylphenoxy)methyl]thiophene-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19498731
methyl 5-methyl-2-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carbonyl]amino]thiophene-3-carboxylate
CID 19496825
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19486542
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carboxamide
CID 19486544

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (CID 19486477) is methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)c1cc(COc2ccc3c(c2)CCC3)cs1.
What is the InChIKey of methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is PAXFCQKBQXHDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-13-8-18(22(25)26-2)21(29-13)23-20(24)19-9-14(12-28-19)11-27-17-7-6-15-4-3-5-16(15)10-17/h6-10,12H,3-5,11H2,1-2H3,(H,23,24).
What are the key properties of methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19486477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).