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

C20H21ClN2O4S — CID 7521854

IUPACethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C20H21ClN2O4S/c1-3-27-20(26)23-18(25)16-14-9-4-11(2)10-15(14)28-19(16)22-17(24)12-5-7-13(21)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,24)(H,23,25,26)/t11-/m1/s1
InChIKeyMZLNCTVARPCQAZ-LLVKDONJSA-N
MW420.92 g/mol
LogP4.66
Rot. Bonds4

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

ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 7521854) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID7521854
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Nameethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C20H21ClN2O4S/c1-3-27-20(26)23-18(25)16-14-9-4-11(2)10-15(14)28-19(16)22-17(24)12-5-7-13(21)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,24)(H,23,25,26)/t11-/m1/s1
InChIKeyMZLNCTVARPCQAZ-LLVKDONJSA-N
XLogP4.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl N-[(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521855
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
methyl N-[(6S)-2-[(4-acetylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521726
ethyl N-[2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121045520
methyl N-[(6R)-2-[(4-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521716
ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 16838856
ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521840
ethyl N-[6-methyl-2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 16838072
ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 121042231
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 7521854) is ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is MZLNCTVARPCQAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-3-27-20(26)23-18(25)16-14-9-4-11(2)10-15(14)28-19(16)22-17(24)12-5-7-13(21)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,24)(H,23,25,26)/t11-/m1/s1.
What are the key properties of ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 420.92 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(6R)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).