methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate

C14H19BrClNO2S — CID 102840978

IUPACmethyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate
SMILESCOC(=O)C(NC1CCCCCC1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C14H19BrClNO2S/c1-19-14(18)12(11-8-10(15)13(16)20-11)17-9-6-4-2-3-5-7-9/h8-9,12,17H,2-7H2,1H3
InChIKeyNAHUEHGCDRIBHU-UHFFFAOYSA-N
MW380.74 g/mol
LogP4.69
Rot. Bonds4

About methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate

methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate (PubChem CID 102840978) has the molecular formula C14H19BrClNO2S and a molecular weight of 380.74 g/mol. Its IUPAC name is methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate
PubChem CID102840978
Molecular FormulaC14H19BrClNO2S
Molecular Weight380.74 g/mol
Exact Mass379.00
IUPAC Namemethyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate
SMILESCOC(=O)C(NC1CCCCCC1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C14H19BrClNO2S/c1-19-14(18)12(11-8-10(15)13(16)20-11)17-9-6-4-2-3-5-7-9/h8-9,12,17H,2-7H2,1H3
InChIKeyNAHUEHGCDRIBHU-UHFFFAOYSA-N
XLogP4.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-bromo-5-chlorophenyl)-2-(cyclohexylamino)acetate
CID 66157260
methyl 2-(2-bromo-5-chlorophenyl)-2-(cyclopentylamino)acetate
CID 66157058
methyl 2-anilino-2-(4-bromo-5-chlorothiophen-2-yl)acetate
CID 102840677
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(2-methoxyethylamino)acetate
CID 102841044
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-fluoroanilino)acetate
CID 102840732
methyl 2-(cyclopentylamino)-2-(5-ethylthiophen-2-yl)acetate
CID 62345405
methyl 2-(cycloheptylamino)-2-(3,5-difluorophenyl)acetate
CID 106528954
3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286
3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764
methyl 2-(cyclopentylamino)-2-(2,5-dichlorophenyl)acetate
CID 114076211
methyl 2-(5-bromo-3-pyridinyl)-2-(cyclopentylamino)acetate
CID 113469426
ethyl 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetate
CID 61346829

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate?
The IUPAC name of methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate (CID 102840978) is methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate.
What is the SMILES notation for methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate?
The canonical SMILES for methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate is COC(=O)C(NC1CCCCCC1)c1cc(Br)c(Cl)s1.
What is the InChIKey of methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate?
The InChIKey is NAHUEHGCDRIBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2S/c1-19-14(18)12(11-8-10(15)13(16)20-11)17-9-6-4-2-3-5-7-9/h8-9,12,17H,2-7H2,1H3.
What are the key properties of methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate?
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate has a molecular weight of 380.74 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate is sourced from PubChem (CID 102840978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).