ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride

C18H29ClN2O3S — CID 163325879

IUPACethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)CNC(C)(C)C)sc2c1CCCCC2.Cl
InChIInChI=1S/C18H28N2O3S.ClH/c1-5-23-17(22)15-12-9-7-6-8-10-13(12)24-16(15)20-14(21)11-19-18(2,3)4;/h19H,5-11H2,1-4H3,(H,20,21);1H
InChIKeySJDSSHSKKBYASW-UHFFFAOYSA-N
MW388.96 g/mol
LogP3.94
Rot. Bonds5

About ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride

ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride (PubChem CID 163325879) has the molecular formula C18H29ClN2O3S and a molecular weight of 388.96 g/mol. Its IUPAC name is ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride
PubChem CID163325879
Molecular FormulaC18H29ClN2O3S
Molecular Weight388.96 g/mol
Exact Mass388.16
IUPAC Nameethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1c(NC(=O)CNC(C)(C)C)sc2c1CCCCC2.Cl
InChIInChI=1S/C18H28N2O3S.ClH/c1-5-23-17(22)15-12-9-7-6-8-10-13(12)24-16(15)20-14(21)11-19-18(2,3)4;/h19H,5-11H2,1-4H3,(H,20,21);1H
InChIKeySJDSSHSKKBYASW-UHFFFAOYSA-N
XLogP3.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256
ethyl 2-[(2-ethoxy-2-oxoethyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15569155
ethyl 2-[[2-(butan-2-ylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792197
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride (CID 163325879) is ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)CNC(C)(C)C)sc2c1CCCCC2.Cl.
What is the InChIKey of ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride?
The InChIKey is SJDSSHSKKBYASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S.ClH/c1-5-23-17(22)15-12-9-7-6-8-10-13(12)24-16(15)20-14(21)11-19-18(2,3)4;/h19H,5-11H2,1-4H3,(H,20,21);1H.
What are the key properties of ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride?
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride has a molecular weight of 388.96 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride is sourced from PubChem (CID 163325879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).