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

C22H21NO4S2 — CID 42497229

IUPACethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)s2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H21NO4S2/c1-3-27-21(25)18-15-9-8-12(2)10-16(15)28-20(18)23-19(24)17-11-13-6-4-5-7-14(13)22(26)29-17/h4-7,11-12H,3,8-10H2,1-2H3,(H,23,24)/t12-/m1/s1
InChIKeyXPGBFEFSJQSKEP-GFCCVEGCSA-N
MW427.55 g/mol
LogP4.88
Rot. Bonds4

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

ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 42497229) has the molecular formula C22H21NO4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID42497229
Molecular FormulaC22H21NO4S2
Molecular Weight427.55 g/mol
Exact Mass427.09
IUPAC Nameethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)s2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H21NO4S2/c1-3-27-21(25)18-15-9-8-12(2)10-16(15)28-20(18)23-19(24)17-11-13-6-4-5-7-14(13)22(26)29-17/h4-7,11-12H,3,8-10H2,1-2H3,(H,23,24)/t12-/m1/s1
InChIKeyXPGBFEFSJQSKEP-GFCCVEGCSA-N
XLogP4.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 1205487
ethyl 6-methyl-2-(naphthalen-2-ylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110191005
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853148
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
ethyl 6-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4591239
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
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
ethyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085214
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862556
ethyl 6-methyl-2-[[2-(2-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3564800

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 42497229) is ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)s2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XPGBFEFSJQSKEP-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21NO4S2/c1-3-27-21(25)18-15-9-8-12(2)10-16(15)28-20(18)23-19(24)17-11-13-6-4-5-7-14(13)22(26)29-17/h4-7,11-12H,3,8-10H2,1-2H3,(H,23,24)/t12-/m1/s1.
What are the key properties of ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-methyl-2-[(1-oxoisothiochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 42497229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).