ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C16H22ClNO3S — CID 4160014

IUPACethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCl)sc2c1CCCCCC2
InChIInChI=1S/C16H22ClNO3S/c1-2-21-16(20)14-11-7-5-3-4-6-8-12(11)22-15(14)18-13(19)9-10-17/h2-10H2,1H3,(H,18,19)
InChIKeyQYYLQCVRWKDKJW-UHFFFAOYSA-N
MW343.88 g/mol
LogP4.15
Rot. Bonds5

About ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 4160014) has the molecular formula C16H22ClNO3S and a molecular weight of 343.88 g/mol. Its IUPAC name is ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID4160014
Molecular FormulaC16H22ClNO3S
Molecular Weight343.88 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCl)sc2c1CCCCCC2
InChIInChI=1S/C16H22ClNO3S/c1-2-21-16(20)14-11-7-5-3-4-6-8-12(11)22-15(14)18-13(19)9-10-17/h2-10H2,1H3,(H,18,19)
InChIKeyQYYLQCVRWKDKJW-UHFFFAOYSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate 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-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 2-(2-chloroethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23259556
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;hydrochloride
CID 163325879
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 4160014) is ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCl)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is QYYLQCVRWKDKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3S/c1-2-21-16(20)14-11-7-5-3-4-6-8-12(11)22-15(14)18-13(19)9-10-17/h2-10H2,1H3,(H,18,19).
What are the key properties of ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 343.88 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4160014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).