ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate

C17H23NO2S — CID 60997344

IUPACethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate
SMILESCCOC(=O)C1(NC2CCCC2)CCSc2ccccc21
InChIInChI=1S/C17H23NO2S/c1-2-20-16(19)17(18-13-7-3-4-8-13)11-12-21-15-10-6-5-9-14(15)17/h5-6,9-10,13,18H,2-4,7-8,11-12H2,1H3
InChIKeyCRTUJKYJVLHODI-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.47
Rot. Bonds4

About ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate

ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate (PubChem CID 60997344) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate
PubChem CID60997344
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Nameethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate
SMILESCCOC(=O)C1(NC2CCCC2)CCSc2ccccc21
InChIInChI=1S/C17H23NO2S/c1-2-20-16(19)17(18-13-7-3-4-8-13)11-12-21-15-10-6-5-9-14(15)17/h5-6,9-10,13,18H,2-4,7-8,11-12H2,1H3
InChIKeyCRTUJKYJVLHODI-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate?
The IUPAC name of ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate (CID 60997344) is ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate.
What is the SMILES notation for ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate?
The canonical SMILES for ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate is CCOC(=O)C1(NC2CCCC2)CCSc2ccccc21.
What is the InChIKey of ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate?
The InChIKey is CRTUJKYJVLHODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-2-20-16(19)17(18-13-7-3-4-8-13)11-12-21-15-10-6-5-9-14(15)17/h5-6,9-10,13,18H,2-4,7-8,11-12H2,1H3.
What are the key properties of ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate?
ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate has a molecular weight of 305.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentylamino)-2,3-dihydrothiochromene-4-carboxylate is sourced from PubChem (CID 60997344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).