[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

C21H20N2O6S — CID 23916140

IUPAC[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccc3ncoc3c2)sc2c1CCCC2
InChIInChI=1S/C21H20N2O6S/c1-11(29-20(25)12-7-8-14-15(9-12)28-10-22-14)18(24)23-19-17(21(26)27-2)13-5-3-4-6-16(13)30-19/h7-11H,3-6H2,1-2H3,(H,23,24)
InChIKeyGRQCLHFTPHVRSP-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.74
Rot. Bonds5

About [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23916140) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
PubChem CID23916140
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OC(=O)c2ccc3ncoc3c2)sc2c1CCCC2
InChIInChI=1S/C21H20N2O6S/c1-11(29-20(25)12-7-8-14-15(9-12)28-10-22-14)18(24)23-19-17(21(26)27-2)13-5-3-4-6-16(13)30-19/h7-11H,3-6H2,1-2H3,(H,23,24)
InChIKeyGRQCLHFTPHVRSP-UHFFFAOYSA-N
XLogP3.74
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23999890
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23774317
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23860248
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23744892
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
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732602
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3892618
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2094892
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744339
methyl 2-[2-(2-propan-2-ylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46764551

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (CID 23916140) is [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is COC(=O)c1c(NC(=O)C(C)OC(=O)c2ccc3ncoc3c2)sc2c1CCCC2.
What is the InChIKey of [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is GRQCLHFTPHVRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-11(29-20(25)12-7-8-14-15(9-12)28-10-22-14)18(24)23-19-17(21(26)27-2)13-5-3-4-6-16(13)30-19/h7-11H,3-6H2,1-2H3,(H,23,24).
What are the key properties of [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
[1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23916140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).