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

C21H29NO3S — CID 11895303

IUPACpropyl (6R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H29NO3S/c1-3-8-25-21(24)18-15-7-4-12(2)9-17(15)26-20(18)22-19(23)16-11-13-5-6-14(16)10-13/h12-14,16H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14-,16-/m1/s1
InChIKeyZBULIMFQRZMOJA-HLPPOEQASA-N
MW375.53 g/mol
LogP4.81
Rot. Bonds5

About 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

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 (PubChem CID 11895303) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropyl (6R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID11895303
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Namepropyl (6R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H29NO3S/c1-3-8-25-21(24)18-15-7-4-12(2)9-17(15)26-20(18)22-19(23)16-11-13-5-6-14(16)10-13/h12-14,16H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14-,16-/m1/s1
InChIKeyZBULIMFQRZMOJA-HLPPOEQASA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

propyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3665970
(6S)-2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98127787
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-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3956370
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98288024
propyl 6-methyl-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3416916
propyl (6S)-6-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2164950
(1R,2S,4R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98112345
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(=O)c1c(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)sc2c1CC[C@@H](C)C2.
What is the InChIKey of 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?
The InChIKey is ZBULIMFQRZMOJA-HLPPOEQASA-N. The full InChI is InChI=1S/C21H29NO3S/c1-3-8-25-21(24)18-15-7-4-12(2)9-17(15)26-20(18)22-19(23)16-11-13-5-6-14(16)10-13/h12-14,16H,3-11H2,1-2H3,(H,22,23)/t12-,13+,14-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.53 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11895303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).