propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H21NO4S — CID 2171770

IUPACpropyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)OC)sc2c1CC[C@H](C)C2
InChIInChI=1S/C15H21NO4S/c1-4-7-20-14(17)12-10-6-5-9(2)8-11(10)21-13(12)16-15(18)19-3/h9H,4-8H2,1-3H3,(H,16,18)/t9-/m0/s1
InChIKeyMRMSVUWWBFPMLA-VIFPVBQESA-N
MW311.40 g/mol
LogP3.62
Rot. Bonds4

About propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2171770) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2171770
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namepropyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)OC)sc2c1CC[C@H](C)C2
InChIInChI=1S/C15H21NO4S/c1-4-7-20-14(17)12-10-6-5-9(2)8-11(10)21-13(12)16-15(18)19-3/h9H,4-8H2,1-3H3,(H,16,18)/t9-/m0/s1
InChIKeyMRMSVUWWBFPMLA-VIFPVBQESA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

propyl (6R)-2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2259472
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
methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4687682
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
propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2164950
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 (6S)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2164339
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
(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

Frequently Asked Questions

What is the IUPAC name of propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2171770) is propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)OC)sc2c1CC[C@H](C)C2.
What is the InChIKey of propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MRMSVUWWBFPMLA-VIFPVBQESA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-7-20-14(17)12-10-6-5-9(2)8-11(10)21-13(12)16-15(18)19-3/h9H,4-8H2,1-3H3,(H,16,18)/t9-/m0/s1.
What are the key properties of propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6S)-2-(methoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2171770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).