propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C17H24ClNO3S — CID 3341185

IUPACpropan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CCCCl)sc2c1CCCCC2
InChIInChI=1S/C17H24ClNO3S/c1-11(2)22-17(21)15-12-7-4-3-5-8-13(12)23-16(15)19-14(20)9-6-10-18/h11H,3-10H2,1-2H3,(H,19,20)
InChIKeyHJFPINDYHVINRU-UHFFFAOYSA-N
MW357.90 g/mol
LogP4.54
Rot. Bonds6

About propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3341185) has the molecular formula C17H24ClNO3S and a molecular weight of 357.90 g/mol. Its IUPAC name is propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID3341185
Molecular FormulaC17H24ClNO3S
Molecular Weight357.90 g/mol
Exact Mass357.12
IUPAC Namepropan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)CCCCl)sc2c1CCCCC2
InChIInChI=1S/C17H24ClNO3S/c1-11(2)22-17(21)15-12-7-4-3-5-8-13(12)23-16(15)19-14(20)9-6-10-18/h11H,3-10H2,1-2H3,(H,19,20)
InChIKeyHJFPINDYHVINRU-UHFFFAOYSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.90
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[6-oxo-6-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]hexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4160751
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
propan-2-yl 2-[[2-(4-oxopentanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8613425
propan-2-yl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 78864337
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
(E)-4-oxo-4-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]but-2-enoic acid
CID 903698
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[3-(2-oxo-1-pyridinyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 86983189
propan-2-yl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19553866
propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659
propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 40579383

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3341185) is propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)CCCCl)sc2c1CCCCC2.
What is the InChIKey of propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is HJFPINDYHVINRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3S/c1-11(2)22-17(21)15-12-7-4-3-5-8-13(12)23-16(15)19-14(20)9-6-10-18/h11H,3-10H2,1-2H3,(H,19,20).
What are the key properties of propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 357.90 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-chlorobutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3341185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).