methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate

C15H20N2O3S — CID 61259005

IUPACmethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C15H20N2O3S/c1-20-15(19)13-11(6-7-21-13)17-14(18)12-8-9-4-2-3-5-10(9)16-12/h6-7,9-10,12,16H,2-5,8H2,1H3,(H,17,18)
InChIKeySNUNLUIFAKALNN-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.39
Rot. Bonds3

About methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate

methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate (PubChem CID 61259005) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate
PubChem CID61259005
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namemethyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C15H20N2O3S/c1-20-15(19)13-11(6-7-21-13)17-14(18)12-8-9-4-2-3-5-10(9)16-12/h6-7,9-10,12,16H,2-5,8H2,1H3,(H,17,18)
InChIKeySNUNLUIFAKALNN-UHFFFAOYSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]thiophene-2-carboxylate
CID 93038584
N-(4-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119868819
N-(2-ethoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24703621
N-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43105847
N-(3-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119876308
N-(2-fluoro-5-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119264139
N-(4-acetyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 64556516
N-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 107595057
N-(4-fluoro-3-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114839778
methyl 2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)phenoxy]acetate;hydrochloride
CID 119283536
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
N-(3-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24699251

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate (CID 61259005) is methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C1CC2CCCCC2N1.
What is the InChIKey of methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate?
The InChIKey is SNUNLUIFAKALNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-15(19)13-11(6-7-21-13)17-14(18)12-8-9-4-2-3-5-10(9)16-12/h6-7,9-10,12,16H,2-5,8H2,1H3,(H,17,18).
What are the key properties of methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate?
methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 61259005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).