ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H31NO3S — CID 92757472

IUPACethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC/C=C(\C)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C(C)(C)CC)C2
InChIInChI=1S/C21H31NO3S/c1-7-13(4)18(23)22-19-17(20(24)25-9-3)15-11-10-14(12-16(15)26-19)21(5,6)8-2/h7,14H,8-12H2,1-6H3,(H,22,23)/b13-7+/t14-/m0/s1
InChIKeyTXDBKBYMEDQCQJ-GUNGLEHYSA-N
MW377.55 g/mol
LogP5.37
Rot. Bonds6

About ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92757472) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92757472
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Nameethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC/C=C(\C)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C(C)(C)CC)C2
InChIInChI=1S/C21H31NO3S/c1-7-13(4)18(23)22-19-17(20(24)25-9-3)15-11-10-14(12-16(15)26-19)21(5,6)8-2/h7,14H,8-12H2,1-6H3,(H,22,23)/b13-7+/t14-/m0/s1
InChIKeyTXDBKBYMEDQCQJ-GUNGLEHYSA-N
XLogP5.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-acetyloxybenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23936155
ethyl (6R)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991296
ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4643298
ethyl (6R)-6-(2-methylbutan-2-yl)-2-[[2-(trifluoromethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92768933
ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095165
ethyl 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3862680
methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40732923
ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095099
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
methyl 2-(hexanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4625504
ethyl (6S)-6-tert-butyl-2-[(6-methoxy-6-oxohexanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757928
ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4224753

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92757472) is ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C/C=C(\C)C(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C(C)(C)CC)C2.
What is the InChIKey of ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is TXDBKBYMEDQCQJ-GUNGLEHYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-7-13(4)18(23)22-19-17(20(24)25-9-3)15-11-10-14(12-16(15)26-19)21(5,6)8-2/h7,14H,8-12H2,1-6H3,(H,22,23)/b13-7+/t14-/m0/s1.
What are the key properties of ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 377.55 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-2-methylbut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92757472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).