propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H25NO4S — CID 2164950

IUPACpropyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)[C@H]2CCCO2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C18H25NO4S/c1-3-8-23-18(21)15-12-7-6-11(2)10-14(12)24-17(15)19-16(20)13-5-4-9-22-13/h11,13H,3-10H2,1-2H3,(H,19,20)/t11-,13+/m0/s1
InChIKeyCOOMGCVQPPKXCP-WCQYABFASA-N
MW351.47 g/mol
LogP3.56
Rot. Bonds5

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

propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2164950) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2164950
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Namepropyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)[C@H]2CCCO2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C18H25NO4S/c1-3-8-23-18(21)15-12-7-6-11(2)10-14(12)24-17(15)19-16(20)13-5-4-9-22-13/h11,13H,3-10H2,1-2H3,(H,19,20)/t11-,13+/m0/s1
InChIKeyCOOMGCVQPPKXCP-WCQYABFASA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (6R)-6-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 704113
propyl (6R)-2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2259472
propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2171770
propyl 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3416916
2-[2-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17378848
propyl 2-(dodecanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4653509
propyl 2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5140367
propyl (6R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11895303
propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5115374
(1S,2S,3S,4S)-3-[[(6R)-6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 23306728
propyl 6-methyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3956370
ethyl 2-(cyclopentanecarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232836

Frequently Asked Questions

What is the IUPAC name of propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2164950) is propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)[C@H]2CCCO2)sc2c1CC[C@H](C)C2.
What is the InChIKey of propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is COOMGCVQPPKXCP-WCQYABFASA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-8-23-18(21)15-12-7-6-11(2)10-14(12)24-17(15)19-16(20)13-5-4-9-22-13/h11,13H,3-10H2,1-2H3,(H,19,20)/t11-,13+/m0/s1.
What are the key properties of propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2164950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).