methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C19H26N2O4S — CID 99698027

IUPACmethyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)N2[C@H]3CC[C@H]2CC(O)C3)sc2c1CCCCC2
InChIInChI=1S/C19H26N2O4S/c1-25-18(23)16-14-5-3-2-4-6-15(14)26-17(16)20-19(24)21-11-7-8-12(21)10-13(22)9-11/h11-13,22H,2-10H2,1H3,(H,20,24)/t11-,12-/m0/s1
InChIKeyDRLHQOIJNJFAOA-RYUDHWBXSA-N
MW378.49 g/mol
LogP3.32
Rot. Bonds2

About methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 99698027) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID99698027
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Namemethyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)N2[C@H]3CC[C@H]2CC(O)C3)sc2c1CCCCC2
InChIInChI=1S/C19H26N2O4S/c1-25-18(23)16-14-5-3-2-4-6-15(14)26-17(16)20-19(24)21-11-7-8-12(21)10-13(22)9-11/h11-13,22H,2-10H2,1H3,(H,20,24)/t11-,12-/m0/s1
InChIKeyDRLHQOIJNJFAOA-RYUDHWBXSA-N
XLogP3.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122087759
methyl 2-(cyclododecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652530
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
trans-(1S,2S)-2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6592994
trans-(1S,2S)-2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 2165470
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 98311567
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 99698027) is methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)N2[C@H]3CC[C@H]2CC(O)C3)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is DRLHQOIJNJFAOA-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-25-18(23)16-14-5-3-2-4-6-15(14)26-17(16)20-19(24)21-11-7-8-12(21)10-13(22)9-11/h11-13,22H,2-10H2,1H3,(H,20,24)/t11-,12-/m0/s1.
What are the key properties of methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 99698027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).