methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate

C12H16BrNO3S — CID 71863499

IUPACmethyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate
SMILESCCC(C)(CC(=O)OC)NC(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-4-12(2,7-9(15)17-3)14-11(16)10-8(13)5-6-18-10/h5-6H,4,7H2,1-3H3,(H,14,16)
InChIKeyMBCHJJWDPGCUBQ-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.97
Rot. Bonds5

About methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate

methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate (PubChem CID 71863499) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate
PubChem CID71863499
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Namemethyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate
SMILESCCC(C)(CC(=O)OC)NC(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-4-12(2,7-9(15)17-3)14-11(16)10-8(13)5-6-18-10/h5-6H,4,7H2,1-3H3,(H,14,16)
InChIKeyMBCHJJWDPGCUBQ-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(2-cyanobutan-2-yl)thiophene-2-carboxamide
CID 55220476
3-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]thiophene-2-carboxamide
CID 107867481
N-(2-amino-2-ethylbutyl)-3-bromothiophene-2-carboxamide
CID 81485162
N-(1-chloro-2-methylbutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 114303689
3-bromo-N-propylthiophene-2-carboxamide
CID 58831720
methyl 2-[2-[(3-bromothiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 47284512
methyl 2-[4-[(3-bromothiophene-2-carbonyl)amino]phenoxy]acetate
CID 60789152
3-bromo-N-hydroxythiophene-2-carboxamide;hydrochloride
CID 88521756
3-bromo-N-(2-tert-butylsulfanylethyl)thiophene-2-carboxamide
CID 4985303
N'-acetyl-3-bromothiophene-2-carbohydrazide
CID 47355220
3-bromo-N-[(2S)-2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 94156069
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 47234037

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate?
The IUPAC name of methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate (CID 71863499) is methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate.
What is the SMILES notation for methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate?
The canonical SMILES for methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate is CCC(C)(CC(=O)OC)NC(=O)c1sccc1Br.
What is the InChIKey of methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate?
The InChIKey is MBCHJJWDPGCUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-4-12(2,7-9(15)17-3)14-11(16)10-8(13)5-6-18-10/h5-6H,4,7H2,1-3H3,(H,14,16).
What are the key properties of methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate?
methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate has a molecular weight of 334.24 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromothiophene-2-carbonyl)amino]-3-methylpentanoate is sourced from PubChem (CID 71863499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).